Journal ArticleDOI
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
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TLDR
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.Abstract:
We present a new algorithm to generate Special Quasirandom Structures (SQS), i.e., best periodic supercell approximations to the true disordered state for a given number of atoms per supercell. The method is based on a Monte Carlo simulated annealing loop with an objective function that seeks to perfectly match the maximum number of correlation functions (as opposed to merely minimizing the distance between the SQS correlation and the disordered state correlations for a pre-specified set of correlations). 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. The method has been implemented in the “mcsqs” code of the Alloy Theoretic Automated Toolkit (ATAT) in the most general framework of multicomponent multisublattice systems and in a way that minimizes the amount of input information the user needs to specify and that allows for efficient parallelization.read more
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Surface energies in high‐entropy carbides with variable carbon stoichiometry
Hong Meng,Yanhui Chu +1 more
TL;DR: In this paper , the surface energies of high-entropy carbides with variable carbon vacancies were investigated through first-principles calculations, and the results showed that the surface energy of the (1 0 0) surface of the stoichiometric HECs is significantly lower than that of (1 1 1) surface, due to the weakening of covalent bonding and the decrease of metal Hirshfeld-I (HI) charges.
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Comparison of Sulfur Incorporation into CuInSe 2 and CuGaSe 2 Thin‐Film Solar Absorbers
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Lattice Softening in Metastable bcc CoxMn100-x(001) Ferromagnetic Layers for a Strain-Less Magnetic Tunnel Junction
Kelvin Elphick,Kenta Yoshida,Tufan Roy,Tomohiro Ichinose,Kazuma Kunimatsu,Tomoki Tsuchiya,Masahito Tsujikawa,Yasuyoshi Nagai,Shigemi Mizukami,Masafumi Shirai,Atsufumi Hirohata +10 more
TL;DR: In this paper, an almost strain-free magnetic tunnel junction (MTJ) using metastable bcc CoxMn100-x ferromagnetic films has been developed for spintronics.
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Ab initio modeling of the role of local chemical short-range order on the Peierls potential of screw dislocations in body-centered cubic high-entropy alloys
TL;DR: In this paper, the authors investigated the distribution of dislocation core properties in MoNbTaW RHEAs alloys, and how they are influenced by local chemical short-range order (SRO).
Journal ArticleDOI
First-Principles Calculations for Stable β-Ti–Mo Alloys Using Cluster-Plus-Glue-Atom Model
Fushi Jiang,Fushi Jiang,Fushi Jiang,Chang Pang,Zhaoyang Zheng,Qing Wang,Jijun Zhao,Chuang Dong +7 more
TL;DR: In this article, the authors used a cluster-plus-glue-atom model to address the chemical short-range orders for body-center cubic lattice, and verified the existence of simple structural unit covering the nearest neighbors and a few next outer-shell atoms for the Ti-Mo alloy of high structural stability.
References
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Journal ArticleDOI
Special quasirandom structures.
TL;DR: 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.
Journal ArticleDOI
Linear scaling electronic structure methods
TL;DR: In this paper, the physical decay properties of the density matrix were studied for both metals and insulators, and several strategies for constructing O(N) algorithms were presented and critically examined.
Journal ArticleDOI
The Alloy Theoretic Automated Toolkit: A User Guide
TL;DR: A concise user guide is presented outlining the steps required to obtain thermodynamic information from ab initio calculations of alloy thermodynamic properties from first-principles.
Journal ArticleDOI
Automating first-principles phase diagram calculations
A. van de Walle,Gerbrand Ceder +1 more
TL;DR: In this article, the authors present a statistical basis for the selection of both the interaction parameters to include in the cluster expansion and the structures to use to determine them, which is based on the concepts of cross-validation and variance minimization.
Journal ArticleDOI
Multicomponent multisublattice alloys, nonconfigurational entropy and other additions to the Alloy Theoretic Automated Toolkit
TL;DR: The Alloy Theoretic Automated Toolkit (ATATAT) as mentioned in this paper can handle multisublattice alloy systems, nonconfigurational sources of entropy (e.g. vibrational and electronic entropy), Special Quasirandom Structures (SQS) generation, tensorial cluster expansion construction and interfaces for multiple atomistic or ab initio codes.
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