Migration behaviors of helium atoms near tungsten surfaces: A molecular dynamics study

Under the fusion environment, the behavior of helium atoms near tungsten (W) surfaces plays a crucial role in surface morphological evolution and near-surface structural evolution of tungsten. In this paper, the migration behaviors of single helium atoms near W (2 1 1) and W (3 1 1) surfaces were in...
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Gespeichert in:

Autor*in:	Cui, Jiechao [verfasserIn] Li, Min [verfasserIn] Fu, Baoqin [verfasserIn] Hou, Qing [verfasserIn]

Format:	E-Artikel
Sprache:	Englisch

Erschienen:	2019

Schlagwörter:	Molecular dynamics simulations Single helium atom Migration behaviors Orientation surface

Übergeordnetes Werk:	Enthalten in: Nuclear instruments & methods in physics research / B - Amsterdam [u.a.] : Elsevier, 1984, 455, Seite 1-6
Übergeordnetes Werk:	volume:455 ; pages:1-6

DOI / URN:	10.1016/j.nimb.2019.06.015

Katalog-ID:	ELV002543729

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245	1	0	\|a Migration behaviors of helium atoms near tungsten surfaces: A molecular dynamics study
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520			\|a Under the fusion environment, the behavior of helium atoms near tungsten (W) surfaces plays a crucial role in surface morphological evolution and near-surface structural evolution of tungsten. In this paper, the migration behaviors of single helium atoms near W (2 1 1) and W (3 1 1) surfaces were investigated using molecular dynamics simulations. The results show that these single atoms can be well-described by the theory of continuous diffusion of particles in a semi-infinite medium, and different types of trap mutations occur for both surfaces. Although the temperature has an impotent impact on the occurrence probabilities of different types of trap mutations and the probabilities of helium atoms escaping from trap sites, there is no a strict relationship between the depth and temperature for trap mutations occurring. For the W (2 1 1) surface, an approximately one-dimensional diffusion may take place along the 〈1 1 1〉 directions when the helium atoms are trapped near 2 layers below the W surface. For the W (3 1 1) surface, the behaviors of trap mutations seem more significant than (2 1 1) and (1 1 1) surfaces at T = 1000 K. To investigate the diffusion and trap mutation processes, the nudged elastic band (NEB) method was also applied. These results can be helpful for understanding of helium release, helium retention, subsurface helium clustering, as well as surface morphological evolution.
650		4	\|a Molecular dynamics simulations
650		4	\|a Single helium atom
650		4	\|a Migration behaviors
650		4	\|a Orientation surface
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700	1		\|a Hou, Qing \|e verfasserin \|0 (orcid)0000-0002-2500-8362 \|4 aut
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publishDate	2019
allfields	10.1016/j.nimb.2019.06.015 doi (DE-627)ELV002543729 (ELSEVIER)S0168-583X(19)30438-0 DE-627 ger DE-627 rda eng 530 DE-600 33.05 bkl 33.40 bkl Cui, Jiechao verfasserin (orcid)0000-0003-4214-3491 aut Migration behaviors of helium atoms near tungsten surfaces: A molecular dynamics study 2019 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Under the fusion environment, the behavior of helium atoms near tungsten (W) surfaces plays a crucial role in surface morphological evolution and near-surface structural evolution of tungsten. In this paper, the migration behaviors of single helium atoms near W (2 1 1) and W (3 1 1) surfaces were investigated using molecular dynamics simulations. The results show that these single atoms can be well-described by the theory of continuous diffusion of particles in a semi-infinite medium, and different types of trap mutations occur for both surfaces. Although the temperature has an impotent impact on the occurrence probabilities of different types of trap mutations and the probabilities of helium atoms escaping from trap sites, there is no a strict relationship between the depth and temperature for trap mutations occurring. For the W (2 1 1) surface, an approximately one-dimensional diffusion may take place along the 〈1 1 1〉 directions when the helium atoms are trapped near 2 layers below the W surface. For the W (3 1 1) surface, the behaviors of trap mutations seem more significant than (2 1 1) and (1 1 1) surfaces at T = 1000 K. To investigate the diffusion and trap mutation processes, the nudged elastic band (NEB) method was also applied. These results can be helpful for understanding of helium release, helium retention, subsurface helium clustering, as well as surface morphological evolution. Molecular dynamics simulations Single helium atom Migration behaviors Orientation surface Li, Min verfasserin aut Fu, Baoqin verfasserin aut Hou, Qing verfasserin (orcid)0000-0002-2500-8362 aut Enthalten in Nuclear instruments & methods in physics research / B Amsterdam [u.a.] : Elsevier, 1984 455, Seite 1-6 Online-Ressource (DE-627)266014585 (DE-600)1466524-4 (DE-576)074959735 nnns volume:455 pages:1-6 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_63 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_224 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2038 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2336 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4313 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4338 GBV_ILN_4393 33.05 Experimentalphysik 33.40 Kernphysik AR 455 1-6
spelling	10.1016/j.nimb.2019.06.015 doi (DE-627)ELV002543729 (ELSEVIER)S0168-583X(19)30438-0 DE-627 ger DE-627 rda eng 530 DE-600 33.05 bkl 33.40 bkl Cui, Jiechao verfasserin (orcid)0000-0003-4214-3491 aut Migration behaviors of helium atoms near tungsten surfaces: A molecular dynamics study 2019 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Under the fusion environment, the behavior of helium atoms near tungsten (W) surfaces plays a crucial role in surface morphological evolution and near-surface structural evolution of tungsten. In this paper, the migration behaviors of single helium atoms near W (2 1 1) and W (3 1 1) surfaces were investigated using molecular dynamics simulations. The results show that these single atoms can be well-described by the theory of continuous diffusion of particles in a semi-infinite medium, and different types of trap mutations occur for both surfaces. Although the temperature has an impotent impact on the occurrence probabilities of different types of trap mutations and the probabilities of helium atoms escaping from trap sites, there is no a strict relationship between the depth and temperature for trap mutations occurring. For the W (2 1 1) surface, an approximately one-dimensional diffusion may take place along the 〈1 1 1〉 directions when the helium atoms are trapped near 2 layers below the W surface. For the W (3 1 1) surface, the behaviors of trap mutations seem more significant than (2 1 1) and (1 1 1) surfaces at T = 1000 K. To investigate the diffusion and trap mutation processes, the nudged elastic band (NEB) method was also applied. These results can be helpful for understanding of helium release, helium retention, subsurface helium clustering, as well as surface morphological evolution. Molecular dynamics simulations Single helium atom Migration behaviors Orientation surface Li, Min verfasserin aut Fu, Baoqin verfasserin aut Hou, Qing verfasserin (orcid)0000-0002-2500-8362 aut Enthalten in Nuclear instruments & methods in physics research / B Amsterdam [u.a.] : Elsevier, 1984 455, Seite 1-6 Online-Ressource (DE-627)266014585 (DE-600)1466524-4 (DE-576)074959735 nnns volume:455 pages:1-6 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_63 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_224 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2038 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2336 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4313 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4338 GBV_ILN_4393 33.05 Experimentalphysik 33.40 Kernphysik AR 455 1-6
allfields_unstemmed	10.1016/j.nimb.2019.06.015 doi (DE-627)ELV002543729 (ELSEVIER)S0168-583X(19)30438-0 DE-627 ger DE-627 rda eng 530 DE-600 33.05 bkl 33.40 bkl Cui, Jiechao verfasserin (orcid)0000-0003-4214-3491 aut Migration behaviors of helium atoms near tungsten surfaces: A molecular dynamics study 2019 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Under the fusion environment, the behavior of helium atoms near tungsten (W) surfaces plays a crucial role in surface morphological evolution and near-surface structural evolution of tungsten. In this paper, the migration behaviors of single helium atoms near W (2 1 1) and W (3 1 1) surfaces were investigated using molecular dynamics simulations. The results show that these single atoms can be well-described by the theory of continuous diffusion of particles in a semi-infinite medium, and different types of trap mutations occur for both surfaces. Although the temperature has an impotent impact on the occurrence probabilities of different types of trap mutations and the probabilities of helium atoms escaping from trap sites, there is no a strict relationship between the depth and temperature for trap mutations occurring. For the W (2 1 1) surface, an approximately one-dimensional diffusion may take place along the 〈1 1 1〉 directions when the helium atoms are trapped near 2 layers below the W surface. For the W (3 1 1) surface, the behaviors of trap mutations seem more significant than (2 1 1) and (1 1 1) surfaces at T = 1000 K. To investigate the diffusion and trap mutation processes, the nudged elastic band (NEB) method was also applied. These results can be helpful for understanding of helium release, helium retention, subsurface helium clustering, as well as surface morphological evolution. Molecular dynamics simulations Single helium atom Migration behaviors Orientation surface Li, Min verfasserin aut Fu, Baoqin verfasserin aut Hou, Qing verfasserin (orcid)0000-0002-2500-8362 aut Enthalten in Nuclear instruments & methods in physics research / B Amsterdam [u.a.] : Elsevier, 1984 455, Seite 1-6 Online-Ressource (DE-627)266014585 (DE-600)1466524-4 (DE-576)074959735 nnns volume:455 pages:1-6 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_63 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_224 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2038 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2336 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4313 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4338 GBV_ILN_4393 33.05 Experimentalphysik 33.40 Kernphysik AR 455 1-6
allfieldsGer	10.1016/j.nimb.2019.06.015 doi (DE-627)ELV002543729 (ELSEVIER)S0168-583X(19)30438-0 DE-627 ger DE-627 rda eng 530 DE-600 33.05 bkl 33.40 bkl Cui, Jiechao verfasserin (orcid)0000-0003-4214-3491 aut Migration behaviors of helium atoms near tungsten surfaces: A molecular dynamics study 2019 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Under the fusion environment, the behavior of helium atoms near tungsten (W) surfaces plays a crucial role in surface morphological evolution and near-surface structural evolution of tungsten. In this paper, the migration behaviors of single helium atoms near W (2 1 1) and W (3 1 1) surfaces were investigated using molecular dynamics simulations. The results show that these single atoms can be well-described by the theory of continuous diffusion of particles in a semi-infinite medium, and different types of trap mutations occur for both surfaces. Although the temperature has an impotent impact on the occurrence probabilities of different types of trap mutations and the probabilities of helium atoms escaping from trap sites, there is no a strict relationship between the depth and temperature for trap mutations occurring. For the W (2 1 1) surface, an approximately one-dimensional diffusion may take place along the 〈1 1 1〉 directions when the helium atoms are trapped near 2 layers below the W surface. For the W (3 1 1) surface, the behaviors of trap mutations seem more significant than (2 1 1) and (1 1 1) surfaces at T = 1000 K. To investigate the diffusion and trap mutation processes, the nudged elastic band (NEB) method was also applied. These results can be helpful for understanding of helium release, helium retention, subsurface helium clustering, as well as surface morphological evolution. Molecular dynamics simulations Single helium atom Migration behaviors Orientation surface Li, Min verfasserin aut Fu, Baoqin verfasserin aut Hou, Qing verfasserin (orcid)0000-0002-2500-8362 aut Enthalten in Nuclear instruments & methods in physics research / B Amsterdam [u.a.] : Elsevier, 1984 455, Seite 1-6 Online-Ressource (DE-627)266014585 (DE-600)1466524-4 (DE-576)074959735 nnns volume:455 pages:1-6 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_63 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_224 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2038 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2336 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4313 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4338 GBV_ILN_4393 33.05 Experimentalphysik 33.40 Kernphysik AR 455 1-6
allfieldsSound	10.1016/j.nimb.2019.06.015 doi (DE-627)ELV002543729 (ELSEVIER)S0168-583X(19)30438-0 DE-627 ger DE-627 rda eng 530 DE-600 33.05 bkl 33.40 bkl Cui, Jiechao verfasserin (orcid)0000-0003-4214-3491 aut Migration behaviors of helium atoms near tungsten surfaces: A molecular dynamics study 2019 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Under the fusion environment, the behavior of helium atoms near tungsten (W) surfaces plays a crucial role in surface morphological evolution and near-surface structural evolution of tungsten. In this paper, the migration behaviors of single helium atoms near W (2 1 1) and W (3 1 1) surfaces were investigated using molecular dynamics simulations. The results show that these single atoms can be well-described by the theory of continuous diffusion of particles in a semi-infinite medium, and different types of trap mutations occur for both surfaces. Although the temperature has an impotent impact on the occurrence probabilities of different types of trap mutations and the probabilities of helium atoms escaping from trap sites, there is no a strict relationship between the depth and temperature for trap mutations occurring. For the W (2 1 1) surface, an approximately one-dimensional diffusion may take place along the 〈1 1 1〉 directions when the helium atoms are trapped near 2 layers below the W surface. For the W (3 1 1) surface, the behaviors of trap mutations seem more significant than (2 1 1) and (1 1 1) surfaces at T = 1000 K. To investigate the diffusion and trap mutation processes, the nudged elastic band (NEB) method was also applied. These results can be helpful for understanding of helium release, helium retention, subsurface helium clustering, as well as surface morphological evolution. Molecular dynamics simulations Single helium atom Migration behaviors Orientation surface Li, Min verfasserin aut Fu, Baoqin verfasserin aut Hou, Qing verfasserin (orcid)0000-0002-2500-8362 aut Enthalten in Nuclear instruments & methods in physics research / B Amsterdam [u.a.] : Elsevier, 1984 455, Seite 1-6 Online-Ressource (DE-627)266014585 (DE-600)1466524-4 (DE-576)074959735 nnns volume:455 pages:1-6 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_63 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_224 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2038 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2336 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4313 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4338 GBV_ILN_4393 33.05 Experimentalphysik 33.40 Kernphysik AR 455 1-6
language	English
source	Enthalten in Nuclear instruments & methods in physics research / B 455, Seite 1-6 volume:455 pages:1-6
sourceStr	Enthalten in Nuclear instruments & methods in physics research / B 455, Seite 1-6 volume:455 pages:1-6
format_phy_str_mv	Article
bklname	Experimentalphysik Kernphysik
institution	findex.gbv.de
topic_facet	Molecular dynamics simulations Single helium atom Migration behaviors Orientation surface
dewey-raw	530
isfreeaccess_bool	false
container_title	Nuclear instruments & methods in physics research / B
authorswithroles_txt_mv	Cui, Jiechao @@aut@@ Li, Min @@aut@@ Fu, Baoqin @@aut@@ Hou, Qing @@aut@@
publishDateDaySort_date	2019-01-01T00:00:00Z
hierarchy_top_id	266014585
dewey-sort	3530
id	ELV002543729
language_de	englisch
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author	Cui, Jiechao
spellingShingle	Cui, Jiechao ddc 530 bkl 33.05 bkl 33.40 misc Molecular dynamics simulations misc Single helium atom misc Migration behaviors misc Orientation surface Migration behaviors of helium atoms near tungsten surfaces: A molecular dynamics study
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topic_title	530 DE-600 33.05 bkl 33.40 bkl Migration behaviors of helium atoms near tungsten surfaces: A molecular dynamics study Molecular dynamics simulations Single helium atom Migration behaviors Orientation surface
topic	ddc 530 bkl 33.05 bkl 33.40 misc Molecular dynamics simulations misc Single helium atom misc Migration behaviors misc Orientation surface
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title	Migration behaviors of helium atoms near tungsten surfaces: A molecular dynamics study
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title_full	Migration behaviors of helium atoms near tungsten surfaces: A molecular dynamics study
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title_sort	migration behaviors of helium atoms near tungsten surfaces: a molecular dynamics study
title_auth	Migration behaviors of helium atoms near tungsten surfaces: A molecular dynamics study
abstract	Under the fusion environment, the behavior of helium atoms near tungsten (W) surfaces plays a crucial role in surface morphological evolution and near-surface structural evolution of tungsten. In this paper, the migration behaviors of single helium atoms near W (2 1 1) and W (3 1 1) surfaces were investigated using molecular dynamics simulations. The results show that these single atoms can be well-described by the theory of continuous diffusion of particles in a semi-infinite medium, and different types of trap mutations occur for both surfaces. Although the temperature has an impotent impact on the occurrence probabilities of different types of trap mutations and the probabilities of helium atoms escaping from trap sites, there is no a strict relationship between the depth and temperature for trap mutations occurring. For the W (2 1 1) surface, an approximately one-dimensional diffusion may take place along the 〈1 1 1〉 directions when the helium atoms are trapped near 2 layers below the W surface. For the W (3 1 1) surface, the behaviors of trap mutations seem more significant than (2 1 1) and (1 1 1) surfaces at T = 1000 K. To investigate the diffusion and trap mutation processes, the nudged elastic band (NEB) method was also applied. These results can be helpful for understanding of helium release, helium retention, subsurface helium clustering, as well as surface morphological evolution.
abstractGer	Under the fusion environment, the behavior of helium atoms near tungsten (W) surfaces plays a crucial role in surface morphological evolution and near-surface structural evolution of tungsten. In this paper, the migration behaviors of single helium atoms near W (2 1 1) and W (3 1 1) surfaces were investigated using molecular dynamics simulations. The results show that these single atoms can be well-described by the theory of continuous diffusion of particles in a semi-infinite medium, and different types of trap mutations occur for both surfaces. Although the temperature has an impotent impact on the occurrence probabilities of different types of trap mutations and the probabilities of helium atoms escaping from trap sites, there is no a strict relationship between the depth and temperature for trap mutations occurring. For the W (2 1 1) surface, an approximately one-dimensional diffusion may take place along the 〈1 1 1〉 directions when the helium atoms are trapped near 2 layers below the W surface. For the W (3 1 1) surface, the behaviors of trap mutations seem more significant than (2 1 1) and (1 1 1) surfaces at T = 1000 K. To investigate the diffusion and trap mutation processes, the nudged elastic band (NEB) method was also applied. These results can be helpful for understanding of helium release, helium retention, subsurface helium clustering, as well as surface morphological evolution.
abstract_unstemmed	Under the fusion environment, the behavior of helium atoms near tungsten (W) surfaces plays a crucial role in surface morphological evolution and near-surface structural evolution of tungsten. In this paper, the migration behaviors of single helium atoms near W (2 1 1) and W (3 1 1) surfaces were investigated using molecular dynamics simulations. The results show that these single atoms can be well-described by the theory of continuous diffusion of particles in a semi-infinite medium, and different types of trap mutations occur for both surfaces. Although the temperature has an impotent impact on the occurrence probabilities of different types of trap mutations and the probabilities of helium atoms escaping from trap sites, there is no a strict relationship between the depth and temperature for trap mutations occurring. For the W (2 1 1) surface, an approximately one-dimensional diffusion may take place along the 〈1 1 1〉 directions when the helium atoms are trapped near 2 layers below the W surface. For the W (3 1 1) surface, the behaviors of trap mutations seem more significant than (2 1 1) and (1 1 1) surfaces at T = 1000 K. To investigate the diffusion and trap mutation processes, the nudged elastic band (NEB) method was also applied. These results can be helpful for understanding of helium release, helium retention, subsurface helium clustering, as well as surface morphological evolution.
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title_short	Migration behaviors of helium atoms near tungsten surfaces: A molecular dynamics study
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author2	Li, Min Fu, Baoqin Hou, Qing
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up_date	2024-07-06T16:37:36.085Z
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Migration behaviors of helium atoms near tungsten surfaces: A molecular dynamics study

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