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dc.contributor.author
Alonso, Paula Regina
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dc.contributor.author
Rubiolo, Gerardo Hector
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dc.date.available
2019-03-19T15:54:50Z
dc.date.issued
2000-07
dc.identifier.citation
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
dc.identifier.issn
0163-1829
dc.identifier.uri
http://hdl.handle.net/11336/71993
dc.description.abstract
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.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
American Physical Society
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dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
Ternary Alloy
dc.subject
Ti-Al-Mo
dc.subject
Ti2almo
dc.subject
Ab-Initio
dc.title
Relative stability of bcc structures in ternary alloys with Ti50Al25Mo25 composition
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2019-03-14T14:14:07Z
dc.identifier.eissn
1098-0121
dc.journal.volume
62
dc.journal.number
1
dc.journal.pagination
237-242
dc.journal.pais
Estados Unidos
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dc.journal.ciudad
Nueva York
dc.description.fil
Fil: Alonso, Paula Regina. Comision Nacional de Energia Atomica. Centro Atomico Constituyentes. Departamento de Materiales; Argentina
dc.description.fil
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
dc.journal.title
Physical Review B
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dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/http://prb.aps.org/abstract/PRB/v62/i1/p237_1
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/https://doi.org/10.1103/PhysRevB.62.237
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