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Electron theoretical investigation of the stability of the B2-TiFe compound |
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| Authors: | Pablo Guillermo Gonzales-Orme o,Cl udio Geraldo Sch n |
| Affiliation: | aFacultad de Ciencias Naturales y Matemática, Universidad Nacional Federico Villarreal, Calle San Marcos 351, Pueblo Libre, Lima, Peru;bInstituto Superior Tecnológico CIBERTEC, Av. Salaverry 2255, San Isidro, Lima, Peru;cComputational Materials Science Laboratory, Department of Metallurgical and Materials Engineering, Escola Politécnica da Universidade de São Paulo, Av. Prof. Mello Moraes 2463, CEP 05508-900 São Paulo, SP, Brazil |
| Abstract: | 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. |
| Keywords: | Intermetallics Transition metal alloys and compounds Enthalpy Phase diagrams Thermodynamic properties |
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