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
Citations
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Chemical inhomogeneity inhibits grain boundary fracture: A comparative study in CrCoNi medium entropy alloy
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First-Principles Investigation of Phase Stability, Elastic and Thermodynamic Properties in L1 2 Co 3 (Al,Mo,Ta) Phase
TL;DR: In this paper, the phase stability, elastic, and thermodynamic properties of polycrystalline Co3(Al,Mo,Ta) with the L12 structure were investigated using the Voigt-Reuss-Hill approach.
Journal ArticleDOI
On the structure and electronic properties of Fe$_2$V$_{0.8}$W$_{0.2}$Al thin films.
TL;DR: In this article, first principles calculations of the electronic structure performed in A2-Fe$_2$V$0.8}$W$ 0.2}$Al supercells generated by the Special Quasi-Random Structure (SQS) method are reported.
Journal ArticleDOI
Predicting the thermal expansion of body-centred cubic (BCC) high entropy alloys in the Mo–Nb–Ta–Ti–W system
Jack A. Wilson,L. J. Evitts,Alberto Fraile,Roy Wilson,Michael J.D. Rushton,D. T. Goddard,William E. Lee,Simon C. Middleburgh +7 more
TL;DR: In this paper , the thermal expansion behavior of equiatomic alloys in the Mo-Nb-Ta-Ti-W system is studied to provide a predictive method to assess the behaviour of this and other high entropy alloy systems.
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Highly efficient tree search algorithm for irreducible site-occupancy configurations
TL;DR: In this paper , a tree search algorithm for irreducible site-occupancy configurations is proposed, which partially avoids the barrier from the combinatorial explosion and allows us to model the compositionally complex materials.
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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