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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Journal ArticleDOI
First-principles calculations of the cleavage energy in random solid solutions: A case study for TiZrNbHf high-entropy alloy
TL;DR: In this paper , the authors used the projector augmented wave method, as implemented in the Vienna ab initio simulation package (VASP), in combination with SQSs to evaluate the impact of local lattice distortions.
Posted ContentDOI
Hydrogen Storage of High Entropy Alloy Nbtivzr and its Effect on Mechanical Properties
Journal ArticleDOI
Structural and electronic properties of the random alloy <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:msub><mml:mi>ZnSe</mml:mi><mml:mi>x</mml:mi></mml:msub><mml:msub><mml:mi mathvariant="normal">S</mml:mi><mml:mrow><mml:mn>1</mml:mn><mml:mo>−</mml:mo><mml:mi>x</mml:mi></
TL;DR: In this paper , the authors employed density functional theory in the generalized gradient approximation to investigate the structural and electronic properties of the solid solution alloy ZnS and ZnSe in the wurtzite structure.
Journal ArticleDOI
Microstructures in Iron-rich FeSi Alloys by First-principles Phase Field and Special Quasirandom Structure Methods
Kaoru Ohno,Riichi Kuwahara,Ryoji Sahara,Thi Nu Pham,Swastibrata Bhattacharyya,Yoshiyuki Kawazoe,Keisuke Fujisaki +6 more
TL;DR: In this article , the phase morphologies of FeSi alloys at 1050 K were investigated by using first-principles phase field and special quasirandom structure methods without relying on any experimental or empirical information.
Journal ArticleDOI
Non-random structure of hexagonal close packed α-solid solution in Ti-Zr binary system
TL;DR: In this paper, the Gibbs free energy indicates existence of a miscibility gap in the α-solid solution of the Ti-Zr system; with the apex of the gap at 308 K, XZr = 0.5.
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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