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First principles calculation of L21+A2 coherent equilibria in the Fe–Al–Ti system |
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| Authors: | Paula R. Alonso, Pablo H. Gargano, Gustavo E. Ramí rez-Caballero, Perla B. Balbuena,Gerardo H. Rubiolo, |
| Affiliation: | a Departamento de Materiales (GIDAT-CAC), Comisión Nacional de Energía Atómica, Avda. General Paz 1499, B1650KNA San Martín, Pcia. Buenos Aires, Argentina b Instituto Sabato, Universidad Nacional de San Martín, Avda. General Paz 1499, B1650KNA San Martín, Pcia. Buenos Aires, Argentina c Department of Chemical Engineering, Texas A&;M University, College Station, TX 77843, USA d Consejo Nacional de Investigaciones Científicas y Tecnológicas (CONICET), Avda Rivadavia 1917, C1033AAJ Ciudad Autónoma de Buenos Aires, Argentina |
| Abstract: | By combining first-principles density functional total energy calculations and statistical mechanics the ground state and the phase equilibria at finite temperatures of the ternary system Fe–Al–Ti have been investigated. Total energy calculations have been performed by means of the Wien 2k code to establish the ground state energetic. A cluster expansion method was therewith used to describe solid solutions. At several chosen finite temperatures the cluster variation method in the irregular tetrahedron approximation was employed in order to calculate the iron rich ternary bcc equilibria. It is confirmed that there are two kinds of phase separations of the bcc phase, A2+L21 and B2+L21. |
| Keywords: | First principles Cluster variation method Iron alloys Phase equilibria Ordering bcc |
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