omparison between Monte Carlo and Cluster Variation method calculations in the BCC Fe-Al system including tetrahedron interaction

Autor(es)

Schon, Claudio G. ^[1] ; Inden, Gerhard ^[2] ; Eleno, Luiz T. F. ^[2]

Afiliação do(s) autor(es)

^[1] Dept Mat & Met Engn, Computat Mat Sci Lab, Sao Paulo - Brazil

^[2] Max Planck Inst Eisenforsch GmbH, Postfach 14 04 44, D-40074 Dusseldorf - Germany

• Tipo de documento: Artigo Científico
• Fonte: International Journal of Materials Research; v. 95, n. 6, p. 459-463, FEB 14 2022.
• Citações Web of Science: 0

Resumo

The BCC Fe -Al system has been modeled with the Monte Carlo (MC) method in the grand-canonical ensemble calculation using the Ising model. The present calculation was performed in isothermal conditions with a computer crystal with 48(3) atoms at 1000 K. The interaction parameters for this calculation were taken from a previous Cluster Variation Method (CVM), which included tetrahedron interactions. The comparison of the integral thermodynamic properties (internal energy and equilibrium alloy composition) obtained in both calculations shows good agreement. Small deviations are observed only in the neighborhood of the second-order B2/A2 critical composition. (AU)

• Processo FAPESP: 99/07570-8 - Termodinâmica computacional aplicada a materiais intermetálicos ordenados para fins estruturais
• Beneficiário: Claudio Geraldo Schon
• Modalidade de apoio: Auxílio à Pesquisa - Jovens Pesquisadores
• Processo FAPESP: 97/13761-5 - Distribuicao de intersticiais na austenita de ligas fe-c.
• Beneficiário: Claudio Geraldo Schon
• Modalidade de apoio: Bolsas no Brasil - Pós-Doutorado
• Processo FAPESP: 01/04881-4 - Gerhard Inden | Max-Planck-Institut für Eisenforschung GmbH - Alemanha
• Beneficiário: Claudio Geraldo Schon
• Modalidade de apoio: Auxílio à Pesquisa - Pesquisador Visitante - Internacional