A DFT + U study on diffusion and aggregation behavior of He atoms in Li

Future fusion power plants are designed based on the deuterium-tritium fusion reactions. Yet, as an element with a half-life of 12.5 years, tritium cannot be obtained in large quantities from nature. To meet future demand, an artificial nuclear reaction is needed to use tritium breeder materials to...
Ausführliche Beschreibung

Gespeichert in:

Autor*in:	Zhou, Liangfu [verfasserIn] Deng, Wei [verfasserIn] Li, Yuhong [verfasserIn]

Format:	E-Artikel
Sprache:	Englisch

Erschienen:	2023

Schlagwörter:	Li Helium Diffusion and aggregation behavior First principles calculation

Übergeordnetes Werk:	Enthalten in: Computational materials science - Amsterdam [u.a.] : Elsevier Science, 1992, 227
Übergeordnetes Werk:	volume:227

DOI / URN:	10.1016/j.commatsci.2023.112296

Katalog-ID:	ELV010386777

Internformat


LEADER	01000naa a22002652 4500
001	ELV010386777
003	DE-627
005	20230613073400.0
007	cr uuu---uuuuu
008	230613s2023 xx \|\|\|\|\|o 00\| \|\|eng c
024	7		\|a 10.1016/j.commatsci.2023.112296 \|2 doi
035			\|a (DE-627)ELV010386777
035			\|a (ELSEVIER)S0927-0256(23)00290-2
040			\|a DE-627 \|b ger \|c DE-627 \|e rda
041			\|a eng
082	0	4	\|a 530 \|q VZ
084			\|a 50.03 \|2 bkl
084			\|a 51.00 \|2 bkl
100	1		\|a Zhou, Liangfu \|e verfasserin \|4 aut
245	1	0	\|a A DFT + U study on diffusion and aggregation behavior of He atoms in Li
264		1	\|c 2023
336			\|a nicht spezifiziert \|b zzz \|2 rdacontent
337			\|a Computermedien \|b c \|2 rdamedia
338			\|a Online-Ressource \|b cr \|2 rdacarrier
520			\|a Future fusion power plants are designed based on the deuterium-tritium fusion reactions. Yet, as an element with a half-life of 12.5 years, tritium cannot be obtained in large quantities from nature. To meet future demand, an artificial nuclear reaction is needed to use tritium breeder materials to produce tritium. At present, Li2TiO3 is the most promising tritium breeder blanket material in fusion reactor. The existing experimental results show that helium irradiation will change the crystal structure of Li2TiO3 and cause embrittlement failure. In order to study the microscopic helium embrittlement mechanism of Li2TiO3, the diffusion and aggregation behavior of helium atoms in Li2TiO3 bulk was calculated by first principles. The reasons for the formation of the most stable interstitial configuration of helium atoms and helium clusters in Li2TiO3 bulk are explained by lattice vibrational theory and electronic structure analysis. At the same time, the relatively new research results in this work are mainly as follows: In Li2TiO3 bulk, the three spatial inversion symmetries Li vacancy helium atoms tend to diffuse from all Li vacancies to Li2 vacancies. Meanwhile, the Li2 vacancy is the most likely site for helium clusters to nucleate. And helium atoms and the helium clusters tend to arrange and grow along the plane of the Li layer.
650		4	\|a Li
650		4	\|a Helium
650		4	\|a Diffusion and aggregation behavior
650		4	\|a First principles calculation
700	1		\|a Deng, Wei \|e verfasserin \|4 aut
700	1		\|a Li, Yuhong \|e verfasserin \|4 aut
773	0	8	\|i Enthalten in \|t Computational materials science \|d Amsterdam [u.a.] : Elsevier Science, 1992 \|g 227 \|h Online-Ressource \|w (DE-627)320522237 \|w (DE-600)2014722-3 \|w (DE-576)259271489 \|7 nnns
773	1	8	\|g volume:227
912			\|a GBV_USEFLAG_U
912			\|a SYSFLAG_U
912			\|a GBV_ELV
912			\|a GBV_ILN_20
912			\|a GBV_ILN_22
912			\|a GBV_ILN_23
912			\|a GBV_ILN_24
912			\|a GBV_ILN_31
912			\|a GBV_ILN_32
912			\|a GBV_ILN_40
912			\|a GBV_ILN_60
912			\|a GBV_ILN_62
912			\|a GBV_ILN_65
912			\|a GBV_ILN_69
912			\|a GBV_ILN_70
912			\|a GBV_ILN_73
912			\|a GBV_ILN_74
912			\|a GBV_ILN_90
912			\|a GBV_ILN_95
912			\|a GBV_ILN_100
912			\|a GBV_ILN_101
912			\|a GBV_ILN_105
912			\|a GBV_ILN_110
912			\|a GBV_ILN_150
912			\|a GBV_ILN_151
912			\|a GBV_ILN_187
912			\|a GBV_ILN_213
912			\|a GBV_ILN_224
912			\|a GBV_ILN_230
912			\|a GBV_ILN_370
912			\|a GBV_ILN_602
912			\|a GBV_ILN_702
912			\|a GBV_ILN_2001
912			\|a GBV_ILN_2003
912			\|a GBV_ILN_2004
912			\|a GBV_ILN_2005
912			\|a GBV_ILN_2007
912			\|a GBV_ILN_2008
912			\|a GBV_ILN_2009
912			\|a GBV_ILN_2010
912			\|a GBV_ILN_2011
912			\|a GBV_ILN_2014
912			\|a GBV_ILN_2015
912			\|a GBV_ILN_2020
912			\|a GBV_ILN_2021
912			\|a GBV_ILN_2025
912			\|a GBV_ILN_2026
912			\|a GBV_ILN_2027
912			\|a GBV_ILN_2034
912			\|a GBV_ILN_2044
912			\|a GBV_ILN_2048
912			\|a GBV_ILN_2049
912			\|a GBV_ILN_2050
912			\|a GBV_ILN_2055
912			\|a GBV_ILN_2056
912			\|a GBV_ILN_2059
912			\|a GBV_ILN_2061
912			\|a GBV_ILN_2064
912			\|a GBV_ILN_2088
912			\|a GBV_ILN_2106
912			\|a GBV_ILN_2110
912			\|a GBV_ILN_2111
912			\|a GBV_ILN_2112
912			\|a GBV_ILN_2122
912			\|a GBV_ILN_2129
912			\|a GBV_ILN_2143
912			\|a GBV_ILN_2152
912			\|a GBV_ILN_2153
912			\|a GBV_ILN_2190
912			\|a GBV_ILN_2232
912			\|a GBV_ILN_2336
912			\|a GBV_ILN_2470
912			\|a GBV_ILN_2507
912			\|a GBV_ILN_4035
912			\|a GBV_ILN_4037
912			\|a GBV_ILN_4112
912			\|a GBV_ILN_4125
912			\|a GBV_ILN_4242
912			\|a GBV_ILN_4249
912			\|a GBV_ILN_4251
912			\|a GBV_ILN_4305
912			\|a GBV_ILN_4306
912			\|a GBV_ILN_4307
912			\|a GBV_ILN_4313
912			\|a GBV_ILN_4322
912			\|a GBV_ILN_4323
912			\|a GBV_ILN_4324
912			\|a GBV_ILN_4325
912			\|a GBV_ILN_4326
912			\|a GBV_ILN_4333
912			\|a GBV_ILN_4334
912			\|a GBV_ILN_4338
912			\|a GBV_ILN_4393
912			\|a GBV_ILN_4700
936	b	k	\|a 50.03 \|j Methoden und Techniken der Ingenieurwissenschaften \|q VZ
936	b	k	\|a 51.00 \|j Werkstoffkunde: Allgemeines \|q VZ
951			\|a AR
952			\|d 227

Indexfelder

author_variant	l z lz w d wd y l yl
matchkey_str	zhouliangfudengweiliyuhong:2023----:dtsuynifsoadgrgtobhvo
hierarchy_sort_str	2023
bklnumber	50.03 51.00
publishDate	2023
allfields	10.1016/j.commatsci.2023.112296 doi (DE-627)ELV010386777 (ELSEVIER)S0927-0256(23)00290-2 DE-627 ger DE-627 rda eng 530 VZ 50.03 bkl 51.00 bkl Zhou, Liangfu verfasserin aut A DFT + U study on diffusion and aggregation behavior of He atoms in Li 2023 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Future fusion power plants are designed based on the deuterium-tritium fusion reactions. Yet, as an element with a half-life of 12.5 years, tritium cannot be obtained in large quantities from nature. To meet future demand, an artificial nuclear reaction is needed to use tritium breeder materials to produce tritium. At present, Li2TiO3 is the most promising tritium breeder blanket material in fusion reactor. The existing experimental results show that helium irradiation will change the crystal structure of Li2TiO3 and cause embrittlement failure. In order to study the microscopic helium embrittlement mechanism of Li2TiO3, the diffusion and aggregation behavior of helium atoms in Li2TiO3 bulk was calculated by first principles. The reasons for the formation of the most stable interstitial configuration of helium atoms and helium clusters in Li2TiO3 bulk are explained by lattice vibrational theory and electronic structure analysis. At the same time, the relatively new research results in this work are mainly as follows: In Li2TiO3 bulk, the three spatial inversion symmetries Li vacancy helium atoms tend to diffuse from all Li vacancies to Li2 vacancies. Meanwhile, the Li2 vacancy is the most likely site for helium clusters to nucleate. And helium atoms and the helium clusters tend to arrange and grow along the plane of the Li layer. Li Helium Diffusion and aggregation behavior First principles calculation Deng, Wei verfasserin aut Li, Yuhong verfasserin aut Enthalten in Computational materials science Amsterdam [u.a.] : Elsevier Science, 1992 227 Online-Ressource (DE-627)320522237 (DE-600)2014722-3 (DE-576)259271489 nnns volume:227 GBV_USEFLAG_U SYSFLAG_U GBV_ELV GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2088 GBV_ILN_2106 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2470 GBV_ILN_2507 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4242 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 50.03 Methoden und Techniken der Ingenieurwissenschaften VZ 51.00 Werkstoffkunde: Allgemeines VZ AR 227
spelling	10.1016/j.commatsci.2023.112296 doi (DE-627)ELV010386777 (ELSEVIER)S0927-0256(23)00290-2 DE-627 ger DE-627 rda eng 530 VZ 50.03 bkl 51.00 bkl Zhou, Liangfu verfasserin aut A DFT + U study on diffusion and aggregation behavior of He atoms in Li 2023 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Future fusion power plants are designed based on the deuterium-tritium fusion reactions. Yet, as an element with a half-life of 12.5 years, tritium cannot be obtained in large quantities from nature. To meet future demand, an artificial nuclear reaction is needed to use tritium breeder materials to produce tritium. At present, Li2TiO3 is the most promising tritium breeder blanket material in fusion reactor. The existing experimental results show that helium irradiation will change the crystal structure of Li2TiO3 and cause embrittlement failure. In order to study the microscopic helium embrittlement mechanism of Li2TiO3, the diffusion and aggregation behavior of helium atoms in Li2TiO3 bulk was calculated by first principles. The reasons for the formation of the most stable interstitial configuration of helium atoms and helium clusters in Li2TiO3 bulk are explained by lattice vibrational theory and electronic structure analysis. At the same time, the relatively new research results in this work are mainly as follows: In Li2TiO3 bulk, the three spatial inversion symmetries Li vacancy helium atoms tend to diffuse from all Li vacancies to Li2 vacancies. Meanwhile, the Li2 vacancy is the most likely site for helium clusters to nucleate. And helium atoms and the helium clusters tend to arrange and grow along the plane of the Li layer. Li Helium Diffusion and aggregation behavior First principles calculation Deng, Wei verfasserin aut Li, Yuhong verfasserin aut Enthalten in Computational materials science Amsterdam [u.a.] : Elsevier Science, 1992 227 Online-Ressource (DE-627)320522237 (DE-600)2014722-3 (DE-576)259271489 nnns volume:227 GBV_USEFLAG_U SYSFLAG_U GBV_ELV GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2088 GBV_ILN_2106 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2470 GBV_ILN_2507 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4242 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 50.03 Methoden und Techniken der Ingenieurwissenschaften VZ 51.00 Werkstoffkunde: Allgemeines VZ AR 227
allfields_unstemmed	10.1016/j.commatsci.2023.112296 doi (DE-627)ELV010386777 (ELSEVIER)S0927-0256(23)00290-2 DE-627 ger DE-627 rda eng 530 VZ 50.03 bkl 51.00 bkl Zhou, Liangfu verfasserin aut A DFT + U study on diffusion and aggregation behavior of He atoms in Li 2023 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Future fusion power plants are designed based on the deuterium-tritium fusion reactions. Yet, as an element with a half-life of 12.5 years, tritium cannot be obtained in large quantities from nature. To meet future demand, an artificial nuclear reaction is needed to use tritium breeder materials to produce tritium. At present, Li2TiO3 is the most promising tritium breeder blanket material in fusion reactor. The existing experimental results show that helium irradiation will change the crystal structure of Li2TiO3 and cause embrittlement failure. In order to study the microscopic helium embrittlement mechanism of Li2TiO3, the diffusion and aggregation behavior of helium atoms in Li2TiO3 bulk was calculated by first principles. The reasons for the formation of the most stable interstitial configuration of helium atoms and helium clusters in Li2TiO3 bulk are explained by lattice vibrational theory and electronic structure analysis. At the same time, the relatively new research results in this work are mainly as follows: In Li2TiO3 bulk, the three spatial inversion symmetries Li vacancy helium atoms tend to diffuse from all Li vacancies to Li2 vacancies. Meanwhile, the Li2 vacancy is the most likely site for helium clusters to nucleate. And helium atoms and the helium clusters tend to arrange and grow along the plane of the Li layer. Li Helium Diffusion and aggregation behavior First principles calculation Deng, Wei verfasserin aut Li, Yuhong verfasserin aut Enthalten in Computational materials science Amsterdam [u.a.] : Elsevier Science, 1992 227 Online-Ressource (DE-627)320522237 (DE-600)2014722-3 (DE-576)259271489 nnns volume:227 GBV_USEFLAG_U SYSFLAG_U GBV_ELV GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2088 GBV_ILN_2106 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2470 GBV_ILN_2507 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4242 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 50.03 Methoden und Techniken der Ingenieurwissenschaften VZ 51.00 Werkstoffkunde: Allgemeines VZ AR 227
allfieldsGer	10.1016/j.commatsci.2023.112296 doi (DE-627)ELV010386777 (ELSEVIER)S0927-0256(23)00290-2 DE-627 ger DE-627 rda eng 530 VZ 50.03 bkl 51.00 bkl Zhou, Liangfu verfasserin aut A DFT + U study on diffusion and aggregation behavior of He atoms in Li 2023 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Future fusion power plants are designed based on the deuterium-tritium fusion reactions. Yet, as an element with a half-life of 12.5 years, tritium cannot be obtained in large quantities from nature. To meet future demand, an artificial nuclear reaction is needed to use tritium breeder materials to produce tritium. At present, Li2TiO3 is the most promising tritium breeder blanket material in fusion reactor. The existing experimental results show that helium irradiation will change the crystal structure of Li2TiO3 and cause embrittlement failure. In order to study the microscopic helium embrittlement mechanism of Li2TiO3, the diffusion and aggregation behavior of helium atoms in Li2TiO3 bulk was calculated by first principles. The reasons for the formation of the most stable interstitial configuration of helium atoms and helium clusters in Li2TiO3 bulk are explained by lattice vibrational theory and electronic structure analysis. At the same time, the relatively new research results in this work are mainly as follows: In Li2TiO3 bulk, the three spatial inversion symmetries Li vacancy helium atoms tend to diffuse from all Li vacancies to Li2 vacancies. Meanwhile, the Li2 vacancy is the most likely site for helium clusters to nucleate. And helium atoms and the helium clusters tend to arrange and grow along the plane of the Li layer. Li Helium Diffusion and aggregation behavior First principles calculation Deng, Wei verfasserin aut Li, Yuhong verfasserin aut Enthalten in Computational materials science Amsterdam [u.a.] : Elsevier Science, 1992 227 Online-Ressource (DE-627)320522237 (DE-600)2014722-3 (DE-576)259271489 nnns volume:227 GBV_USEFLAG_U SYSFLAG_U GBV_ELV GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2088 GBV_ILN_2106 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2470 GBV_ILN_2507 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4242 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 50.03 Methoden und Techniken der Ingenieurwissenschaften VZ 51.00 Werkstoffkunde: Allgemeines VZ AR 227
allfieldsSound	10.1016/j.commatsci.2023.112296 doi (DE-627)ELV010386777 (ELSEVIER)S0927-0256(23)00290-2 DE-627 ger DE-627 rda eng 530 VZ 50.03 bkl 51.00 bkl Zhou, Liangfu verfasserin aut A DFT + U study on diffusion and aggregation behavior of He atoms in Li 2023 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Future fusion power plants are designed based on the deuterium-tritium fusion reactions. Yet, as an element with a half-life of 12.5 years, tritium cannot be obtained in large quantities from nature. To meet future demand, an artificial nuclear reaction is needed to use tritium breeder materials to produce tritium. At present, Li2TiO3 is the most promising tritium breeder blanket material in fusion reactor. The existing experimental results show that helium irradiation will change the crystal structure of Li2TiO3 and cause embrittlement failure. In order to study the microscopic helium embrittlement mechanism of Li2TiO3, the diffusion and aggregation behavior of helium atoms in Li2TiO3 bulk was calculated by first principles. The reasons for the formation of the most stable interstitial configuration of helium atoms and helium clusters in Li2TiO3 bulk are explained by lattice vibrational theory and electronic structure analysis. At the same time, the relatively new research results in this work are mainly as follows: In Li2TiO3 bulk, the three spatial inversion symmetries Li vacancy helium atoms tend to diffuse from all Li vacancies to Li2 vacancies. Meanwhile, the Li2 vacancy is the most likely site for helium clusters to nucleate. And helium atoms and the helium clusters tend to arrange and grow along the plane of the Li layer. Li Helium Diffusion and aggregation behavior First principles calculation Deng, Wei verfasserin aut Li, Yuhong verfasserin aut Enthalten in Computational materials science Amsterdam [u.a.] : Elsevier Science, 1992 227 Online-Ressource (DE-627)320522237 (DE-600)2014722-3 (DE-576)259271489 nnns volume:227 GBV_USEFLAG_U SYSFLAG_U GBV_ELV GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2088 GBV_ILN_2106 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2470 GBV_ILN_2507 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4242 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 50.03 Methoden und Techniken der Ingenieurwissenschaften VZ 51.00 Werkstoffkunde: Allgemeines VZ AR 227
language	English
source	Enthalten in Computational materials science 227 volume:227
sourceStr	Enthalten in Computational materials science 227 volume:227
format_phy_str_mv	Article
bklname	Methoden und Techniken der Ingenieurwissenschaften Werkstoffkunde: Allgemeines
institution	findex.gbv.de
topic_facet	Li Helium Diffusion and aggregation behavior First principles calculation
dewey-raw	530
isfreeaccess_bool	false
container_title	Computational materials science
authorswithroles_txt_mv	Zhou, Liangfu @@aut@@ Deng, Wei @@aut@@ Li, Yuhong @@aut@@
publishDateDaySort_date	2023-01-01T00:00:00Z
hierarchy_top_id	320522237
dewey-sort	3530
id	ELV010386777
language_de	englisch
fullrecord	<?xml version="1.0" encoding="UTF-8"?><collection xmlns="http://www.loc.gov/MARC21/slim"><record><leader>01000naa a22002652 4500</leader><controlfield tag="001">ELV010386777</controlfield><controlfield tag="003">DE-627</controlfield><controlfield tag="005">20230613073400.0</controlfield><controlfield tag="007">cr uuu---uuuuu</controlfield><controlfield tag="008">230613s2023 xx \|\|\|\|\|o 00\| \|\|eng c</controlfield><datafield tag="024" ind1="7" ind2=" "><subfield code="a">10.1016/j.commatsci.2023.112296</subfield><subfield code="2">doi</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(DE-627)ELV010386777</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(ELSEVIER)S0927-0256(23)00290-2</subfield></datafield><datafield tag="040" ind1=" " ind2=" "><subfield code="a">DE-627</subfield><subfield code="b">ger</subfield><subfield code="c">DE-627</subfield><subfield code="e">rda</subfield></datafield><datafield tag="041" ind1=" " ind2=" "><subfield code="a">eng</subfield></datafield><datafield tag="082" ind1="0" ind2="4"><subfield code="a">530</subfield><subfield code="q">VZ</subfield></datafield><datafield tag="084" ind1=" " ind2=" "><subfield code="a">50.03</subfield><subfield code="2">bkl</subfield></datafield><datafield tag="084" ind1=" " ind2=" "><subfield code="a">51.00</subfield><subfield code="2">bkl</subfield></datafield><datafield tag="100" ind1="1" ind2=" "><subfield code="a">Zhou, Liangfu</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="245" ind1="1" ind2="0"><subfield code="a">A DFT + U study on diffusion and aggregation behavior of He atoms in Li</subfield></datafield><datafield tag="264" ind1=" " ind2="1"><subfield code="c">2023</subfield></datafield><datafield tag="336" ind1=" " ind2=" "><subfield code="a">nicht spezifiziert</subfield><subfield code="b">zzz</subfield><subfield code="2">rdacontent</subfield></datafield><datafield tag="337" ind1=" " ind2=" "><subfield code="a">Computermedien</subfield><subfield code="b">c</subfield><subfield code="2">rdamedia</subfield></datafield><datafield tag="338" ind1=" " ind2=" "><subfield code="a">Online-Ressource</subfield><subfield code="b">cr</subfield><subfield code="2">rdacarrier</subfield></datafield><datafield tag="520" ind1=" " ind2=" "><subfield code="a">Future fusion power plants are designed based on the deuterium-tritium fusion reactions. Yet, as an element with a half-life of 12.5 years, tritium cannot be obtained in large quantities from nature. To meet future demand, an artificial nuclear reaction is needed to use tritium breeder materials to produce tritium. At present, Li2TiO3 is the most promising tritium breeder blanket material in fusion reactor. The existing experimental results show that helium irradiation will change the crystal structure of Li2TiO3 and cause embrittlement failure. In order to study the microscopic helium embrittlement mechanism of Li2TiO3, the diffusion and aggregation behavior of helium atoms in Li2TiO3 bulk was calculated by first principles. The reasons for the formation of the most stable interstitial configuration of helium atoms and helium clusters in Li2TiO3 bulk are explained by lattice vibrational theory and electronic structure analysis. At the same time, the relatively new research results in this work are mainly as follows: In Li2TiO3 bulk, the three spatial inversion symmetries Li vacancy helium atoms tend to diffuse from all Li vacancies to Li2 vacancies. Meanwhile, the Li2 vacancy is the most likely site for helium clusters to nucleate. And helium atoms and the helium clusters tend to arrange and grow along the plane of the Li layer.</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Li</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Helium</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Diffusion and aggregation behavior</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">First principles calculation</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">Deng, Wei</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">Li, Yuhong</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="773" ind1="0" ind2="8"><subfield code="i">Enthalten in</subfield><subfield code="t">Computational materials science</subfield><subfield code="d">Amsterdam [u.a.] : Elsevier Science, 1992</subfield><subfield code="g">227</subfield><subfield code="h">Online-Ressource</subfield><subfield code="w">(DE-627)320522237</subfield><subfield code="w">(DE-600)2014722-3</subfield><subfield code="w">(DE-576)259271489</subfield><subfield code="7">nnns</subfield></datafield><datafield tag="773" ind1="1" ind2="8"><subfield code="g">volume:227</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_USEFLAG_U</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">SYSFLAG_U</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ELV</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_20</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_22</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_23</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_24</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_31</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_32</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_40</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_60</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_62</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_65</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_69</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_70</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_73</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_74</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_90</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_95</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_100</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_101</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_105</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_110</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_150</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_151</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_187</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_213</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_224</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_230</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_370</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_602</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_702</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2001</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2003</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2004</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2005</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2007</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2008</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2009</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2010</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2011</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2014</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2015</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2020</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2021</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2025</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2026</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2027</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2034</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2044</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2048</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2049</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2050</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2055</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2056</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2059</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2061</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2064</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2088</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2106</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2110</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2111</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2112</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2122</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2129</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2143</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2152</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2153</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2190</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2232</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2336</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2470</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2507</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4035</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4037</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4112</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4125</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4242</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4249</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4251</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4305</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4306</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4307</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4313</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4322</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4323</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4324</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4325</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4326</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4333</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4334</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4338</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4393</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4700</subfield></datafield><datafield tag="936" ind1="b" ind2="k"><subfield code="a">50.03</subfield><subfield code="j">Methoden und Techniken der Ingenieurwissenschaften</subfield><subfield code="q">VZ</subfield></datafield><datafield tag="936" ind1="b" ind2="k"><subfield code="a">51.00</subfield><subfield code="j">Werkstoffkunde: Allgemeines</subfield><subfield code="q">VZ</subfield></datafield><datafield tag="951" ind1=" " ind2=" "><subfield code="a">AR</subfield></datafield><datafield tag="952" ind1=" " ind2=" "><subfield code="d">227</subfield></datafield></record></collection>
author	Zhou, Liangfu
spellingShingle	Zhou, Liangfu ddc 530 bkl 50.03 bkl 51.00 misc Li misc Helium misc Diffusion and aggregation behavior misc First principles calculation A DFT + U study on diffusion and aggregation behavior of He atoms in Li
authorStr	Zhou, Liangfu
ppnlink_with_tag_str_mv	@@773@@(DE-627)320522237
format	electronic Article
dewey-ones	530 - Physics
delete_txt_mv	keep
author_role	aut aut aut
collection	elsevier
remote_str	true
illustrated	Not Illustrated
topic_title	530 VZ 50.03 bkl 51.00 bkl A DFT + U study on diffusion and aggregation behavior of He atoms in Li Li Helium Diffusion and aggregation behavior First principles calculation
topic	ddc 530 bkl 50.03 bkl 51.00 misc Li misc Helium misc Diffusion and aggregation behavior misc First principles calculation
topic_unstemmed	ddc 530 bkl 50.03 bkl 51.00 misc Li misc Helium misc Diffusion and aggregation behavior misc First principles calculation
topic_browse	ddc 530 bkl 50.03 bkl 51.00 misc Li misc Helium misc Diffusion and aggregation behavior misc First principles calculation
format_facet	Elektronische Aufsätze Aufsätze Elektronische Ressource
format_main_str_mv	Text Zeitschrift/Artikel
carriertype_str_mv	cr
hierarchy_parent_title	Computational materials science
hierarchy_parent_id	320522237
dewey-tens	530 - Physics
hierarchy_top_title	Computational materials science
isfreeaccess_txt	false
familylinks_str_mv	(DE-627)320522237 (DE-600)2014722-3 (DE-576)259271489
title	A DFT + U study on diffusion and aggregation behavior of He atoms in Li
ctrlnum	(DE-627)ELV010386777 (ELSEVIER)S0927-0256(23)00290-2
title_full	A DFT + U study on diffusion and aggregation behavior of He atoms in Li
author_sort	Zhou, Liangfu
journal	Computational materials science
journalStr	Computational materials science
lang_code	eng
isOA_bool	false
dewey-hundreds	500 - Science
recordtype	marc
publishDateSort	2023
contenttype_str_mv	zzz
author_browse	Zhou, Liangfu Deng, Wei Li, Yuhong
container_volume	227
class	530 VZ 50.03 bkl 51.00 bkl
format_se	Elektronische Aufsätze
author-letter	Zhou, Liangfu
doi_str_mv	10.1016/j.commatsci.2023.112296
dewey-full	530
author2-role	verfasserin
title_sort	a dft + u study on diffusion and aggregation behavior of he atoms in li
title_auth	A DFT + U study on diffusion and aggregation behavior of He atoms in Li
abstract	Future fusion power plants are designed based on the deuterium-tritium fusion reactions. Yet, as an element with a half-life of 12.5 years, tritium cannot be obtained in large quantities from nature. To meet future demand, an artificial nuclear reaction is needed to use tritium breeder materials to produce tritium. At present, Li2TiO3 is the most promising tritium breeder blanket material in fusion reactor. The existing experimental results show that helium irradiation will change the crystal structure of Li2TiO3 and cause embrittlement failure. In order to study the microscopic helium embrittlement mechanism of Li2TiO3, the diffusion and aggregation behavior of helium atoms in Li2TiO3 bulk was calculated by first principles. The reasons for the formation of the most stable interstitial configuration of helium atoms and helium clusters in Li2TiO3 bulk are explained by lattice vibrational theory and electronic structure analysis. At the same time, the relatively new research results in this work are mainly as follows: In Li2TiO3 bulk, the three spatial inversion symmetries Li vacancy helium atoms tend to diffuse from all Li vacancies to Li2 vacancies. Meanwhile, the Li2 vacancy is the most likely site for helium clusters to nucleate. And helium atoms and the helium clusters tend to arrange and grow along the plane of the Li layer.
abstractGer	Future fusion power plants are designed based on the deuterium-tritium fusion reactions. Yet, as an element with a half-life of 12.5 years, tritium cannot be obtained in large quantities from nature. To meet future demand, an artificial nuclear reaction is needed to use tritium breeder materials to produce tritium. At present, Li2TiO3 is the most promising tritium breeder blanket material in fusion reactor. The existing experimental results show that helium irradiation will change the crystal structure of Li2TiO3 and cause embrittlement failure. In order to study the microscopic helium embrittlement mechanism of Li2TiO3, the diffusion and aggregation behavior of helium atoms in Li2TiO3 bulk was calculated by first principles. The reasons for the formation of the most stable interstitial configuration of helium atoms and helium clusters in Li2TiO3 bulk are explained by lattice vibrational theory and electronic structure analysis. At the same time, the relatively new research results in this work are mainly as follows: In Li2TiO3 bulk, the three spatial inversion symmetries Li vacancy helium atoms tend to diffuse from all Li vacancies to Li2 vacancies. Meanwhile, the Li2 vacancy is the most likely site for helium clusters to nucleate. And helium atoms and the helium clusters tend to arrange and grow along the plane of the Li layer.
abstract_unstemmed	Future fusion power plants are designed based on the deuterium-tritium fusion reactions. Yet, as an element with a half-life of 12.5 years, tritium cannot be obtained in large quantities from nature. To meet future demand, an artificial nuclear reaction is needed to use tritium breeder materials to produce tritium. At present, Li2TiO3 is the most promising tritium breeder blanket material in fusion reactor. The existing experimental results show that helium irradiation will change the crystal structure of Li2TiO3 and cause embrittlement failure. In order to study the microscopic helium embrittlement mechanism of Li2TiO3, the diffusion and aggregation behavior of helium atoms in Li2TiO3 bulk was calculated by first principles. The reasons for the formation of the most stable interstitial configuration of helium atoms and helium clusters in Li2TiO3 bulk are explained by lattice vibrational theory and electronic structure analysis. At the same time, the relatively new research results in this work are mainly as follows: In Li2TiO3 bulk, the three spatial inversion symmetries Li vacancy helium atoms tend to diffuse from all Li vacancies to Li2 vacancies. Meanwhile, the Li2 vacancy is the most likely site for helium clusters to nucleate. And helium atoms and the helium clusters tend to arrange and grow along the plane of the Li layer.
collection_details	GBV_USEFLAG_U SYSFLAG_U GBV_ELV GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2088 GBV_ILN_2106 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2470 GBV_ILN_2507 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4242 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700
title_short	A DFT + U study on diffusion and aggregation behavior of He atoms in Li
remote_bool	true
author2	Deng, Wei Li, Yuhong
author2Str	Deng, Wei Li, Yuhong
ppnlink	320522237
mediatype_str_mv	c
isOA_txt	false
hochschulschrift_bool	false
doi_str	10.1016/j.commatsci.2023.112296
up_date	2024-07-06T17:48:31.317Z
_version_	1803852826615480320
fullrecord_marcxml	<?xml version="1.0" encoding="UTF-8"?><collection xmlns="http://www.loc.gov/MARC21/slim"><record><leader>01000naa a22002652 4500</leader><controlfield tag="001">ELV010386777</controlfield><controlfield tag="003">DE-627</controlfield><controlfield tag="005">20230613073400.0</controlfield><controlfield tag="007">cr uuu---uuuuu</controlfield><controlfield tag="008">230613s2023 xx \|\|\|\|\|o 00\| \|\|eng c</controlfield><datafield tag="024" ind1="7" ind2=" "><subfield code="a">10.1016/j.commatsci.2023.112296</subfield><subfield code="2">doi</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(DE-627)ELV010386777</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(ELSEVIER)S0927-0256(23)00290-2</subfield></datafield><datafield tag="040" ind1=" " ind2=" "><subfield code="a">DE-627</subfield><subfield code="b">ger</subfield><subfield code="c">DE-627</subfield><subfield code="e">rda</subfield></datafield><datafield tag="041" ind1=" " ind2=" "><subfield code="a">eng</subfield></datafield><datafield tag="082" ind1="0" ind2="4"><subfield code="a">530</subfield><subfield code="q">VZ</subfield></datafield><datafield tag="084" ind1=" " ind2=" "><subfield code="a">50.03</subfield><subfield code="2">bkl</subfield></datafield><datafield tag="084" ind1=" " ind2=" "><subfield code="a">51.00</subfield><subfield code="2">bkl</subfield></datafield><datafield tag="100" ind1="1" ind2=" "><subfield code="a">Zhou, Liangfu</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="245" ind1="1" ind2="0"><subfield code="a">A DFT + U study on diffusion and aggregation behavior of He atoms in Li</subfield></datafield><datafield tag="264" ind1=" " ind2="1"><subfield code="c">2023</subfield></datafield><datafield tag="336" ind1=" " ind2=" "><subfield code="a">nicht spezifiziert</subfield><subfield code="b">zzz</subfield><subfield code="2">rdacontent</subfield></datafield><datafield tag="337" ind1=" " ind2=" "><subfield code="a">Computermedien</subfield><subfield code="b">c</subfield><subfield code="2">rdamedia</subfield></datafield><datafield tag="338" ind1=" " ind2=" "><subfield code="a">Online-Ressource</subfield><subfield code="b">cr</subfield><subfield code="2">rdacarrier</subfield></datafield><datafield tag="520" ind1=" " ind2=" "><subfield code="a">Future fusion power plants are designed based on the deuterium-tritium fusion reactions. Yet, as an element with a half-life of 12.5 years, tritium cannot be obtained in large quantities from nature. To meet future demand, an artificial nuclear reaction is needed to use tritium breeder materials to produce tritium. At present, Li2TiO3 is the most promising tritium breeder blanket material in fusion reactor. The existing experimental results show that helium irradiation will change the crystal structure of Li2TiO3 and cause embrittlement failure. In order to study the microscopic helium embrittlement mechanism of Li2TiO3, the diffusion and aggregation behavior of helium atoms in Li2TiO3 bulk was calculated by first principles. The reasons for the formation of the most stable interstitial configuration of helium atoms and helium clusters in Li2TiO3 bulk are explained by lattice vibrational theory and electronic structure analysis. At the same time, the relatively new research results in this work are mainly as follows: In Li2TiO3 bulk, the three spatial inversion symmetries Li vacancy helium atoms tend to diffuse from all Li vacancies to Li2 vacancies. Meanwhile, the Li2 vacancy is the most likely site for helium clusters to nucleate. And helium atoms and the helium clusters tend to arrange and grow along the plane of the Li layer.</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Li</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Helium</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Diffusion and aggregation behavior</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">First principles calculation</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">Deng, Wei</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">Li, Yuhong</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="773" ind1="0" ind2="8"><subfield code="i">Enthalten in</subfield><subfield code="t">Computational materials science</subfield><subfield code="d">Amsterdam [u.a.] : Elsevier Science, 1992</subfield><subfield code="g">227</subfield><subfield code="h">Online-Ressource</subfield><subfield code="w">(DE-627)320522237</subfield><subfield code="w">(DE-600)2014722-3</subfield><subfield code="w">(DE-576)259271489</subfield><subfield code="7">nnns</subfield></datafield><datafield tag="773" ind1="1" ind2="8"><subfield code="g">volume:227</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_USEFLAG_U</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">SYSFLAG_U</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ELV</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_20</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_22</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_23</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_24</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_31</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_32</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_40</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_60</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_62</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_65</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_69</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_70</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_73</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_74</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_90</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_95</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_100</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_101</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_105</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_110</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_150</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_151</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_187</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_213</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_224</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_230</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_370</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_602</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_702</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2001</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2003</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2004</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2005</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2007</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2008</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2009</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2010</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2011</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2014</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2015</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2020</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2021</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2025</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2026</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2027</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2034</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2044</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2048</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2049</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2050</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2055</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2056</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2059</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2061</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2064</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2088</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2106</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2110</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2111</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2112</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2122</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2129</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2143</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2152</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2153</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2190</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2232</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2336</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2470</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2507</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4035</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4037</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4112</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4125</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4242</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4249</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4251</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4305</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4306</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4307</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4313</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4322</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4323</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4324</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4325</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4326</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4333</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4334</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4338</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4393</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4700</subfield></datafield><datafield tag="936" ind1="b" ind2="k"><subfield code="a">50.03</subfield><subfield code="j">Methoden und Techniken der Ingenieurwissenschaften</subfield><subfield code="q">VZ</subfield></datafield><datafield tag="936" ind1="b" ind2="k"><subfield code="a">51.00</subfield><subfield code="j">Werkstoffkunde: Allgemeines</subfield><subfield code="q">VZ</subfield></datafield><datafield tag="951" ind1=" " ind2=" "><subfield code="a">AR</subfield></datafield><datafield tag="952" ind1=" " ind2=" "><subfield code="d">227</subfield></datafield></record></collection>
score	7.4017696

Nicht das Richtige dabei?

Schreiben Sie uns!

A DFT + U study on diffusion and aggregation behavior of He atoms in Li

Nicht das Richtige dabei?

Zugang & Verfügbarkeit

Vorhandene Bände

Nicht das Richtige dabei?