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

Schon, Claudio G.; Inden, Gerhard; Eleno, Luiz T. F.

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(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

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

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Author(s):	Schon, Claudio G. ^[1] ; Inden, Gerhard ^[2] ; Eleno, Luiz T. F. ^[2] Total Authors: 3
Affiliation:	^[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 Total Affiliations: 2
Document type:	Journal article
Source:	International Journal of Materials Research; v. 95, n. 6, p. 459-463, FEB 14 2022.
Web of Science Citations:	0
Abstract
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)

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