Electron theoretical investigation of the stability of the B2-TiFe compound
| Contribuinte(s) |
UNIVERSIDADE DE SÃO PAULO |
|---|---|
| Data(s) |
18/10/2012
18/10/2012
2009
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| Resumo |
The metastable phase diagram of the BCC-based ordering equilibria in the Ti-Fe system has been calculated using a truncated cluster expansion, through the combination of FP-LAPW and cluster variation method (CVM) in the irregular tetrahedron cluster approximation. The results are compared with phenomenological CVM assessments of the system and suggest that the value for the experimental formation enthalpy of the B2-TiFe compound should be significantly more negative than the currently assessed value. (C) 2008 Elsevier B.V. All rights reserved. Sao Paulo State Research Funding Agency (FAPESP, Sao Paulo-SP, Brazil)[2006/02470-0] Brazilian National Research Council (CNPq, Brasilia-DF, Brazil)[301392/2004-8] |
| Identificador |
JOURNAL OF ALLOYS AND COMPOUNDS, v.470, n.1/Fev, p.301-305, 2009 0925-8388 http://producao.usp.br/handle/BDPI/18448 10.1016/j.jallcom.2008.02.044 |
| Idioma(s) |
eng |
| Publicador |
ELSEVIER SCIENCE SA |
| Relação |
Journal of Alloys and Compounds |
| Direitos |
restrictedAccess Copyright ELSEVIER SCIENCE SA |
| Palavras-Chave | #Intermetallics #Transition metal alloys and compounds #Enthalpy #Phase diagrams #Thermodynamic properties #CLUSTER-VARIATION METHOD #PHASE-DIAGRAM CALCULATIONS #AB-INITIO CALCULATION #FE-AL SYSTEM #CVM CALCULATIONS #ORDER-DISORDER #ALLOY SYSTEMS #TI SYSTEM #NI #APPROXIMATION #Chemistry, Physical #Materials Science, Multidisciplinary #Metallurgy & Metallurgical Engineering |
| Tipo |
article original article publishedVersion |
