First-principles studies of typical long-period superstructures Al

First-principles calculations are performed to study the structural stabilities, electronic and elastic properties of typical long-period superstructures Al5Ti3, h-Al2Ti and r-Al2Ti in Al-rich TiAl alloys together with γ-TiAl. The obtained lattice parameters by relaxation of crystalline cells are in...
Ausführliche Beschreibung

Gespeichert in:

Autor*in:	Tang, Ping-Ying [verfasserIn] Tang, Bi-Yu [verfasserIn] Su, Xu-Ping [verfasserIn]

Format:	E-Artikel
Sprache:	Englisch

Erschienen:	2010

Schlagwörter:	LPSs First-principles calculations Structural stabilities Electronic structures Elastic properties

Übergeordnetes Werk:	Enthalten in: Computational materials science - Amsterdam [u.a.] : Elsevier Science, 1992, 50, Seite 1467-1476
Übergeordnetes Werk:	volume:50 ; pages:1467-1476

DOI / URN:	10.1016/j.commatsci.2010.12.001

Katalog-ID:	ELV005605547

Internformat


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520			\|a First-principles calculations are performed to study the structural stabilities, electronic and elastic properties of typical long-period superstructures Al5Ti3, h-Al2Ti and r-Al2Ti in Al-rich TiAl alloys together with γ-TiAl. The obtained lattice parameters by relaxation of crystalline cells are in good agreement with the experimental data. The calculated formation enthalpies show that r-Al2Ti has the highest structure stability from energetic point of view, and then followed by h-Al2Ti, Al5Ti3 and γ-TiAl. The electronic density of states and charge density distribution indicate that due to strong hybridization between Al-2p and Ti-3d, there is a strong directional bonding between Ti and Al atoms. The elastic constants are calculated, suggesting that these structures are mechanically stable. Bulk modulus B, shear modulus G, Young’s modulus E and Poison’s ratio ν of polycrystalline materials are derived from the elastic constants. By several criteria, elastic anisotropies are analyzed, showing that these structures possess different degree of anisotropies.
650		4	\|a LPSs
650		4	\|a First-principles calculations
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700	1		\|a Su, Xu-Ping \|e verfasserin \|4 aut
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matchkey_str	tangpingyingtangbiyusuxuping:2010----:ispicpesuisfyialnpros
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publishDate	2010
allfields	10.1016/j.commatsci.2010.12.001 doi (DE-627)ELV005605547 (ELSEVIER)S0927-0256(10)00658-0 DE-627 ger DE-627 rda eng 530 DE-600 50.03 bkl 51.00 bkl Tang, Ping-Ying verfasserin aut First-principles studies of typical long-period superstructures Al 2010 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier First-principles calculations are performed to study the structural stabilities, electronic and elastic properties of typical long-period superstructures Al5Ti3, h-Al2Ti and r-Al2Ti in Al-rich TiAl alloys together with γ-TiAl. The obtained lattice parameters by relaxation of crystalline cells are in good agreement with the experimental data. The calculated formation enthalpies show that r-Al2Ti has the highest structure stability from energetic point of view, and then followed by h-Al2Ti, Al5Ti3 and γ-TiAl. The electronic density of states and charge density distribution indicate that due to strong hybridization between Al-2p and Ti-3d, there is a strong directional bonding between Ti and Al atoms. The elastic constants are calculated, suggesting that these structures are mechanically stable. Bulk modulus B, shear modulus G, Young’s modulus E and Poison’s ratio ν of polycrystalline materials are derived from the elastic constants. By several criteria, elastic anisotropies are analyzed, showing that these structures possess different degree of anisotropies. LPSs First-principles calculations Structural stabilities Electronic structures Elastic properties Tang, Bi-Yu verfasserin aut Su, Xu-Ping verfasserin aut Enthalten in Computational materials science Amsterdam [u.a.] : Elsevier Science, 1992 50, Seite 1467-1476 Online-Ressource (DE-627)320522237 (DE-600)2014722-3 (DE-576)259271489 nnns volume:50 pages:1467-1476 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_187 GBV_ILN_224 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2008 GBV_ILN_2010 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_2088 GBV_ILN_2110 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_2470 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4251 GBV_ILN_4305 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_4335 GBV_ILN_4338 GBV_ILN_4393 50.03 Methoden und Techniken der Ingenieurwissenschaften 51.00 Werkstoffkunde: Allgemeines AR 50 1467-1476
spelling	10.1016/j.commatsci.2010.12.001 doi (DE-627)ELV005605547 (ELSEVIER)S0927-0256(10)00658-0 DE-627 ger DE-627 rda eng 530 DE-600 50.03 bkl 51.00 bkl Tang, Ping-Ying verfasserin aut First-principles studies of typical long-period superstructures Al 2010 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier First-principles calculations are performed to study the structural stabilities, electronic and elastic properties of typical long-period superstructures Al5Ti3, h-Al2Ti and r-Al2Ti in Al-rich TiAl alloys together with γ-TiAl. The obtained lattice parameters by relaxation of crystalline cells are in good agreement with the experimental data. The calculated formation enthalpies show that r-Al2Ti has the highest structure stability from energetic point of view, and then followed by h-Al2Ti, Al5Ti3 and γ-TiAl. The electronic density of states and charge density distribution indicate that due to strong hybridization between Al-2p and Ti-3d, there is a strong directional bonding between Ti and Al atoms. The elastic constants are calculated, suggesting that these structures are mechanically stable. Bulk modulus B, shear modulus G, Young’s modulus E and Poison’s ratio ν of polycrystalline materials are derived from the elastic constants. By several criteria, elastic anisotropies are analyzed, showing that these structures possess different degree of anisotropies. LPSs First-principles calculations Structural stabilities Electronic structures Elastic properties Tang, Bi-Yu verfasserin aut Su, Xu-Ping verfasserin aut Enthalten in Computational materials science Amsterdam [u.a.] : Elsevier Science, 1992 50, Seite 1467-1476 Online-Ressource (DE-627)320522237 (DE-600)2014722-3 (DE-576)259271489 nnns volume:50 pages:1467-1476 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_187 GBV_ILN_224 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2008 GBV_ILN_2010 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_2088 GBV_ILN_2110 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_2470 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4251 GBV_ILN_4305 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_4335 GBV_ILN_4338 GBV_ILN_4393 50.03 Methoden und Techniken der Ingenieurwissenschaften 51.00 Werkstoffkunde: Allgemeines AR 50 1467-1476
allfields_unstemmed	10.1016/j.commatsci.2010.12.001 doi (DE-627)ELV005605547 (ELSEVIER)S0927-0256(10)00658-0 DE-627 ger DE-627 rda eng 530 DE-600 50.03 bkl 51.00 bkl Tang, Ping-Ying verfasserin aut First-principles studies of typical long-period superstructures Al 2010 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier First-principles calculations are performed to study the structural stabilities, electronic and elastic properties of typical long-period superstructures Al5Ti3, h-Al2Ti and r-Al2Ti in Al-rich TiAl alloys together with γ-TiAl. The obtained lattice parameters by relaxation of crystalline cells are in good agreement with the experimental data. The calculated formation enthalpies show that r-Al2Ti has the highest structure stability from energetic point of view, and then followed by h-Al2Ti, Al5Ti3 and γ-TiAl. The electronic density of states and charge density distribution indicate that due to strong hybridization between Al-2p and Ti-3d, there is a strong directional bonding between Ti and Al atoms. The elastic constants are calculated, suggesting that these structures are mechanically stable. Bulk modulus B, shear modulus G, Young’s modulus E and Poison’s ratio ν of polycrystalline materials are derived from the elastic constants. By several criteria, elastic anisotropies are analyzed, showing that these structures possess different degree of anisotropies. LPSs First-principles calculations Structural stabilities Electronic structures Elastic properties Tang, Bi-Yu verfasserin aut Su, Xu-Ping verfasserin aut Enthalten in Computational materials science Amsterdam [u.a.] : Elsevier Science, 1992 50, Seite 1467-1476 Online-Ressource (DE-627)320522237 (DE-600)2014722-3 (DE-576)259271489 nnns volume:50 pages:1467-1476 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_187 GBV_ILN_224 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2008 GBV_ILN_2010 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_2088 GBV_ILN_2110 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_2470 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4251 GBV_ILN_4305 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_4335 GBV_ILN_4338 GBV_ILN_4393 50.03 Methoden und Techniken der Ingenieurwissenschaften 51.00 Werkstoffkunde: Allgemeines AR 50 1467-1476
allfieldsGer	10.1016/j.commatsci.2010.12.001 doi (DE-627)ELV005605547 (ELSEVIER)S0927-0256(10)00658-0 DE-627 ger DE-627 rda eng 530 DE-600 50.03 bkl 51.00 bkl Tang, Ping-Ying verfasserin aut First-principles studies of typical long-period superstructures Al 2010 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier First-principles calculations are performed to study the structural stabilities, electronic and elastic properties of typical long-period superstructures Al5Ti3, h-Al2Ti and r-Al2Ti in Al-rich TiAl alloys together with γ-TiAl. The obtained lattice parameters by relaxation of crystalline cells are in good agreement with the experimental data. The calculated formation enthalpies show that r-Al2Ti has the highest structure stability from energetic point of view, and then followed by h-Al2Ti, Al5Ti3 and γ-TiAl. The electronic density of states and charge density distribution indicate that due to strong hybridization between Al-2p and Ti-3d, there is a strong directional bonding between Ti and Al atoms. The elastic constants are calculated, suggesting that these structures are mechanically stable. Bulk modulus B, shear modulus G, Young’s modulus E and Poison’s ratio ν of polycrystalline materials are derived from the elastic constants. By several criteria, elastic anisotropies are analyzed, showing that these structures possess different degree of anisotropies. LPSs First-principles calculations Structural stabilities Electronic structures Elastic properties Tang, Bi-Yu verfasserin aut Su, Xu-Ping verfasserin aut Enthalten in Computational materials science Amsterdam [u.a.] : Elsevier Science, 1992 50, Seite 1467-1476 Online-Ressource (DE-627)320522237 (DE-600)2014722-3 (DE-576)259271489 nnns volume:50 pages:1467-1476 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_187 GBV_ILN_224 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2008 GBV_ILN_2010 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_2088 GBV_ILN_2110 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_2470 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4251 GBV_ILN_4305 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_4335 GBV_ILN_4338 GBV_ILN_4393 50.03 Methoden und Techniken der Ingenieurwissenschaften 51.00 Werkstoffkunde: Allgemeines AR 50 1467-1476
allfieldsSound	10.1016/j.commatsci.2010.12.001 doi (DE-627)ELV005605547 (ELSEVIER)S0927-0256(10)00658-0 DE-627 ger DE-627 rda eng 530 DE-600 50.03 bkl 51.00 bkl Tang, Ping-Ying verfasserin aut First-principles studies of typical long-period superstructures Al 2010 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier First-principles calculations are performed to study the structural stabilities, electronic and elastic properties of typical long-period superstructures Al5Ti3, h-Al2Ti and r-Al2Ti in Al-rich TiAl alloys together with γ-TiAl. The obtained lattice parameters by relaxation of crystalline cells are in good agreement with the experimental data. The calculated formation enthalpies show that r-Al2Ti has the highest structure stability from energetic point of view, and then followed by h-Al2Ti, Al5Ti3 and γ-TiAl. The electronic density of states and charge density distribution indicate that due to strong hybridization between Al-2p and Ti-3d, there is a strong directional bonding between Ti and Al atoms. The elastic constants are calculated, suggesting that these structures are mechanically stable. Bulk modulus B, shear modulus G, Young’s modulus E and Poison’s ratio ν of polycrystalline materials are derived from the elastic constants. By several criteria, elastic anisotropies are analyzed, showing that these structures possess different degree of anisotropies. LPSs First-principles calculations Structural stabilities Electronic structures Elastic properties Tang, Bi-Yu verfasserin aut Su, Xu-Ping verfasserin aut Enthalten in Computational materials science Amsterdam [u.a.] : Elsevier Science, 1992 50, Seite 1467-1476 Online-Ressource (DE-627)320522237 (DE-600)2014722-3 (DE-576)259271489 nnns volume:50 pages:1467-1476 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_187 GBV_ILN_224 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2008 GBV_ILN_2010 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_2088 GBV_ILN_2110 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_2470 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4251 GBV_ILN_4305 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_4335 GBV_ILN_4338 GBV_ILN_4393 50.03 Methoden und Techniken der Ingenieurwissenschaften 51.00 Werkstoffkunde: Allgemeines AR 50 1467-1476
language	English
source	Enthalten in Computational materials science 50, Seite 1467-1476 volume:50 pages:1467-1476
sourceStr	Enthalten in Computational materials science 50, Seite 1467-1476 volume:50 pages:1467-1476
format_phy_str_mv	Article
bklname	Methoden und Techniken der Ingenieurwissenschaften Werkstoffkunde: Allgemeines
institution	findex.gbv.de
topic_facet	LPSs First-principles calculations Structural stabilities Electronic structures Elastic properties
dewey-raw	530
isfreeaccess_bool	false
container_title	Computational materials science
authorswithroles_txt_mv	Tang, Ping-Ying @@aut@@ Tang, Bi-Yu @@aut@@ Su, Xu-Ping @@aut@@
publishDateDaySort_date	2010-01-01T00:00:00Z
hierarchy_top_id	320522237
dewey-sort	3530
id	ELV005605547
language_de	englisch
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author	Tang, Ping-Ying
spellingShingle	Tang, Ping-Ying ddc 530 bkl 50.03 bkl 51.00 misc LPSs misc First-principles calculations misc Structural stabilities misc Electronic structures misc Elastic properties First-principles studies of typical long-period superstructures Al
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topic_title	530 DE-600 50.03 bkl 51.00 bkl First-principles studies of typical long-period superstructures Al LPSs First-principles calculations Structural stabilities Electronic structures Elastic properties
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title	First-principles studies of typical long-period superstructures Al
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title_full	First-principles studies of typical long-period superstructures Al
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title_sort	first-principles studies of typical long-period superstructures al
title_auth	First-principles studies of typical long-period superstructures Al
abstract	First-principles calculations are performed to study the structural stabilities, electronic and elastic properties of typical long-period superstructures Al5Ti3, h-Al2Ti and r-Al2Ti in Al-rich TiAl alloys together with γ-TiAl. The obtained lattice parameters by relaxation of crystalline cells are in good agreement with the experimental data. The calculated formation enthalpies show that r-Al2Ti has the highest structure stability from energetic point of view, and then followed by h-Al2Ti, Al5Ti3 and γ-TiAl. The electronic density of states and charge density distribution indicate that due to strong hybridization between Al-2p and Ti-3d, there is a strong directional bonding between Ti and Al atoms. The elastic constants are calculated, suggesting that these structures are mechanically stable. Bulk modulus B, shear modulus G, Young’s modulus E and Poison’s ratio ν of polycrystalline materials are derived from the elastic constants. By several criteria, elastic anisotropies are analyzed, showing that these structures possess different degree of anisotropies.
abstractGer	First-principles calculations are performed to study the structural stabilities, electronic and elastic properties of typical long-period superstructures Al5Ti3, h-Al2Ti and r-Al2Ti in Al-rich TiAl alloys together with γ-TiAl. The obtained lattice parameters by relaxation of crystalline cells are in good agreement with the experimental data. The calculated formation enthalpies show that r-Al2Ti has the highest structure stability from energetic point of view, and then followed by h-Al2Ti, Al5Ti3 and γ-TiAl. The electronic density of states and charge density distribution indicate that due to strong hybridization between Al-2p and Ti-3d, there is a strong directional bonding between Ti and Al atoms. The elastic constants are calculated, suggesting that these structures are mechanically stable. Bulk modulus B, shear modulus G, Young’s modulus E and Poison’s ratio ν of polycrystalline materials are derived from the elastic constants. By several criteria, elastic anisotropies are analyzed, showing that these structures possess different degree of anisotropies.
abstract_unstemmed	First-principles calculations are performed to study the structural stabilities, electronic and elastic properties of typical long-period superstructures Al5Ti3, h-Al2Ti and r-Al2Ti in Al-rich TiAl alloys together with γ-TiAl. The obtained lattice parameters by relaxation of crystalline cells are in good agreement with the experimental data. The calculated formation enthalpies show that r-Al2Ti has the highest structure stability from energetic point of view, and then followed by h-Al2Ti, Al5Ti3 and γ-TiAl. The electronic density of states and charge density distribution indicate that due to strong hybridization between Al-2p and Ti-3d, there is a strong directional bonding between Ti and Al atoms. The elastic constants are calculated, suggesting that these structures are mechanically stable. Bulk modulus B, shear modulus G, Young’s modulus E and Poison’s ratio ν of polycrystalline materials are derived from the elastic constants. By several criteria, elastic anisotropies are analyzed, showing that these structures possess different degree of anisotropies.
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title_short	First-principles studies of typical long-period superstructures Al
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up_date	2024-07-06T18:32:22.949Z
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First-principles studies of typical long-period superstructures Al

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