EfficientAb initioModeling of Random Multicomponent Alloys
Abstract
We present in this Letter a novel small set of ordered structures (SSOS) method that allows extremely efficient ab initio modeling of random multicomponent alloys. Using inverse II-III spinel oxides and equiatomic quinary bcc (so-called high entropy) alloys as examples, we demonstrate that a SSOS can achieve the same accuracy as a large supercell or a well-converged cluster expansion, but with significantly reduced computational cost. In...
Paper Details
Title
EfficientAb initioModeling of Random Multicomponent Alloys
Published Date
Mar 8, 2016
Journal
Volume
116
Issue
10
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