Special quasirandom structures.
TLDR
It is shown that it is possible to design special quasirandom structures'' (SQS) that mimic for small {ital N} the first few, physically most relevant radial correlation functions of a perfectly random structure far better than the standard technique does.Abstract:
Structural models used in calculations of properties of substitutionally random ${\mathit{A}}_{1\mathrm{\ensuremath{-}}\mathit{x}}$${\mathit{B}}_{\mathit{x}}$ alloys are usually constructed by randomly occupying each of the N sites of a periodic cell by A or B. We show that it is possible to design ``special quasirandom structures'' (SQS's) that mimic for small N (even N=8) the first few, physically most relevant radial correlation functions of a perfectly random structure far better than the standard technique does. We demonstrate the usefulness of these SQS's by calculating optical and thermodynamic properties of a number of semiconductor alloys in the local-density formalism.read more
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Efficient stochastic generation of special quasirandom structures
A. van de Walle,Pratyush Tiwary,M. de Jong,David L. Olmsted,Mark Asta,A. Dick,Dongwon Shin,Yi Wang,Long Qing Chen,Zi Kui Liu +9 more
TL;DR: The proposed method optimizes the shape of the supercell jointly with the occupation of the atomic sites, thus ensuring that the configurational space searched is exhaustive and not biased by a pre-specified supercell shape.
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Enhanced strength and ductility in a high-entropy alloy via ordered oxygen complexes
Zhifeng Lei,Xiongjun Liu,Yuan Wu,Hui Wang,Suihe Jiang,S. D. Wang,Xidong Hui,Yidong Wu,Baptiste Gault,Paraskevas Kontis,Dierk Raabe,Lin Gu,Qinghua Zhang,Houwen Chen,Hongtao Wang,Jiabin Liu,Ke An,Qiaoshi Zeng,T.G. Nieh,Zhaoping Lu +19 more
TL;DR: It is shown that oxygen can take the form of ordered oxygen complexes, a state in between oxide particles and frequently occurring random interstitials, which lead to unprecedented enhancement in both strength and ductility in compositionally complex solid solutions, the so-called high-entropy alloys (HEAs).
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