Configurational Entropy in Multicomponent Alloys: Matrix Formulation from Ab Initio Based Hamiltonian and Application to the FCC Cr-Fe-Mn-Ni System

Configurational Entropy in Multicomponent Alloys: Matrix Formulation from Ab Initio Based Hamiltonian and Application to the FCC Cr-Fe-Mn-Ni System

Configuration entropy is believed to stabilize disordered solid solution phases in multicomponent systems at elevated temperatures over intermetallic compounds by lowering the Gibbs free energy. Traditionally, the increment of configuration entropy with temperature was computed by time-consuming the...

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Bibliographic Details
Main Authors: Antonio Fernández-Caballero, Mark Fedorov, Jan S. Wróbel, Paul M. Mummery, Duc Nguyen-Manh
Format: Article
Language:English
Published: MDPI AG 2019-01-01
Series:Entropy
Subjects:
multicomponent
ab initio
configuration entropy
matrix formulation
cluster expansion
cluster variation method
monte carlo
thermodynamic integration
Online Access:http://www.mdpi.com/1099-4300/21/1/68

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http://www.mdpi.com/1099-4300/21/1/68

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