Multi-Cell Monte Carlo Relaxation method for predicting phase stability of alloys

A Multi-Cell Monte Carlo Relaxation – (MC)2 Relaxation – method, is introduced to predict stable phases of alloys, using ab initio energies. This method uses two parallel supercells for independent energy optimizations while allowing for atom swaps between/within the two supercells, and is particula...

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Bibliographic Details
Published in:Scripta materialia 2017-04, Vol.132, p.9-12
Main Authors: Niu, Changning, Windl, Wolfgang, Ghazisaeidi, Maryam
Format: Article
Language:English
Subjects:
Ab initio calculation
High entropy alloys
Monte Carlo simulations
Phase prediction
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Summary:A Multi-Cell Monte Carlo Relaxation – (MC)2 Relaxation – method, is introduced to predict stable phases of alloys, using ab initio energies. This method uses two parallel supercells for independent energy optimizations while allowing for atom swaps between/within the two supercells, and is particularly useful in predicting ordering or phase separation in multicomponent alloys. We predict the expected phases in the Au-Pt and Hf-Zr binary systems. In case of the HfNbTaZr “high-entropy” alloy, we predict separation into HfZr and TaNb phases, in agreement with recent experiments. Finally, we compare the method with other approaches that perform similarly unbiased searches. [Display omitted]
ISSN:1359-6462
1872-8456
DOI:10.1016/j.scriptamat.2017.01.001