Relative stability of bcc structures in ternary alloys with Ti50Al25Mo25 composition

Autores
Alonso, Paula Regina; Rubiolo, Gerardo Hector
Año de publicación
2000
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
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.
Fil: Alonso, Paula Regina. Comision Nacional de Energia Atomica. Centro Atomico Constituyentes. Departamento de Materiales; Argentina
Fil: Rubiolo, Gerardo Hector. Comision Nacional de Energia Atomica. Centro Atomico Constituyentes. Departamento de Materiales; Argentina. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; Argentina
Materia
Ternary Alloy
Ti-Al-Mo
Ti2almo
Ab-Initio
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/71993
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/71993
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Relative stability of bcc structures in ternary alloys with Ti50Al25Mo25 compositionAlonso, Paula ReginaRubiolo, Gerardo HectorTernary AlloyTi-Al-MoTi2almoAb-InitioIn 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.Fil: Alonso, Paula Regina. Comision Nacional de Energia Atomica. Centro Atomico Constituyentes. Departamento de Materiales; ArgentinaFil: Rubiolo, Gerardo Hector. Comision Nacional de Energia Atomica. Centro Atomico Constituyentes. Departamento de Materiales; Argentina. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; ArgentinaAmerican Physical Society2000-07info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/71993Alonso, Paula Regina; Rubiolo, Gerardo Hector; Relative stability of bcc structures in ternary alloys with Ti50Al25Mo25 composition; American Physical Society; Physical Review B; 62; 1; 7-2000; 237-2420163-18291098-0121CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/http://prb.aps.org/abstract/PRB/v62/i1/p237_1info:eu-repo/semantics/altIdentifier/doi/10.1103/PhysRevB.62.237info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T09:56:32Zoai:ri.conicet.gov.ar:11336/71993instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-09-03 09:56:32.718CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Relative stability of bcc structures in ternary alloys with Ti50Al25Mo25 composition
title Relative stability of bcc structures in ternary alloys with Ti50Al25Mo25 composition
spellingShingle Relative stability of bcc structures in ternary alloys with Ti50Al25Mo25 composition
Alonso, Paula Regina
Ternary Alloy
Ti-Al-Mo
Ti2almo
Ab-Initio
title_short Relative stability of bcc structures in ternary alloys with Ti50Al25Mo25 composition
title_full Relative stability of bcc structures in ternary alloys with Ti50Al25Mo25 composition
title_fullStr Relative stability of bcc structures in ternary alloys with Ti50Al25Mo25 composition
title_full_unstemmed Relative stability of bcc structures in ternary alloys with Ti50Al25Mo25 composition
title_sort Relative stability of bcc structures in ternary alloys with Ti50Al25Mo25 composition
dc.creator.none.fl_str_mv Alonso, Paula Regina
Rubiolo, Gerardo Hector
author Alonso, Paula Regina
author_facet Alonso, Paula Regina
Rubiolo, Gerardo Hector
author_role author
author2 Rubiolo, Gerardo Hector
author2_role author
dc.subject.none.fl_str_mv Ternary Alloy
Ti-Al-Mo
Ti2almo
Ab-Initio
topic Ternary Alloy
Ti-Al-Mo
Ti2almo
Ab-Initio
dc.description.none.fl_txt_mv 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.
Fil: Alonso, Paula Regina. Comision Nacional de Energia Atomica. Centro Atomico Constituyentes. Departamento de Materiales; Argentina
Fil: Rubiolo, Gerardo Hector. Comision Nacional de Energia Atomica. Centro Atomico Constituyentes. Departamento de Materiales; Argentina. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; Argentina
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.
publishDate 2000
dc.date.none.fl_str_mv 2000-07
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/71993
Alonso, Paula Regina; Rubiolo, Gerardo Hector; Relative stability of bcc structures in ternary alloys with Ti50Al25Mo25 composition; American Physical Society; Physical Review B; 62; 1; 7-2000; 237-242
0163-1829
1098-0121
CONICET Digital
CONICET
url http://hdl.handle.net/11336/71993
identifier_str_mv Alonso, Paula Regina; Rubiolo, Gerardo Hector; Relative stability of bcc structures in ternary alloys with Ti50Al25Mo25 composition; American Physical Society; Physical Review B; 62; 1; 7-2000; 237-242
0163-1829
1098-0121
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/http://prb.aps.org/abstract/PRB/v62/i1/p237_1
info:eu-repo/semantics/altIdentifier/doi/10.1103/PhysRevB.62.237
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
application/pdf
dc.publisher.none.fl_str_mv American Physical Society
publisher.none.fl_str_mv American Physical Society
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
_version_ 1842269408383205376
score 13.13397

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