Relative stability of bcc structures in ternary alloys with composition

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In reviewing the literature that concerns the CsCl-type intermetallic compound (Formula presented) (B2), the question arises if this compound is preferably formed with respect to the high-temperature bcc completely disordered structure (A2). Our present work takes an ab initio approach to this subje...

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Autores principales: Alonso, P., Rubiolo, G.
Formato: JOUR
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_10980121_v62_n1_p237_Alonso
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
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spelling todo:paper_10980121_v62_n1_p237_Alonso2023-10-03T16:05:40Z Relative stability of bcc structures in ternary alloys with composition Alonso, P. Rubiolo, G. In reviewing the literature that concerns the CsCl-type intermetallic compound (Formula presented) (B2), the question arises if this compound is preferably formed with respect to the high-temperature bcc completely disordered structure (A2). Our present work takes an ab initio approach to this subject. The first-principles linear-muffin-tin-orbital method was used to calculate the total energy of a series of bcc structures in the ternary system Ti-Al-Mo. Second, a cluster expansion in the tetrahedron approximation was calculated for each formation energy. Finally, a Connolly-Williams-like inversion scheme was used to obtain the formation energy of both the A2 phase and the partially ordered structure B2. From the calculations, the B2 formation energy came out to be aprox 10 mRy/atom lower than the A2 energy, suggesting a relative greater stability. The relative stability of other possible structures with the same global composition (Formula presented) is discussed. © 2000 The American Physical Society. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_10980121_v62_n1_p237_Alonso
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
description In reviewing the literature that concerns the CsCl-type intermetallic compound (Formula presented) (B2), the question arises if this compound is preferably formed with respect to the high-temperature bcc completely disordered structure (A2). Our present work takes an ab initio approach to this subject. The first-principles linear-muffin-tin-orbital method was used to calculate the total energy of a series of bcc structures in the ternary system Ti-Al-Mo. Second, a cluster expansion in the tetrahedron approximation was calculated for each formation energy. Finally, a Connolly-Williams-like inversion scheme was used to obtain the formation energy of both the A2 phase and the partially ordered structure B2. From the calculations, the B2 formation energy came out to be aprox 10 mRy/atom lower than the A2 energy, suggesting a relative greater stability. The relative stability of other possible structures with the same global composition (Formula presented) is discussed. © 2000 The American Physical Society.
format JOUR
author Alonso, P.
Rubiolo, G.
spellingShingle Alonso, P.
Rubiolo, G.
Relative stability of bcc structures in ternary alloys with composition
author_facet Alonso, P.
Rubiolo, G.
author_sort Alonso, P.
title Relative stability of bcc structures in ternary alloys with composition
title_short Relative stability of bcc structures in ternary alloys with composition
title_full Relative stability of bcc structures in ternary alloys with composition
title_fullStr Relative stability of bcc structures in ternary alloys with composition
title_full_unstemmed Relative stability of bcc structures in ternary alloys with composition
title_sort relative stability of bcc structures in ternary alloys with composition
url http://hdl.handle.net/20.500.12110/paper_10980121_v62_n1_p237_Alonso
work_keys_str_mv AT alonsop relativestabilityofbccstructuresinternaryalloyswithcomposition
AT rubiolog relativestabilityofbccstructuresinternaryalloyswithcomposition
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