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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The thermal and elastic properties of U3Si5 and their variations induced by incorporated aluminum
TL;DR: In this paper , the electronic, thermal, mechanical and elastic properties of U3Si5 are comprehensively investigated based on first-principles density functional calculations and semi-classical Boltzmann transport theory.
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Ab Initio Studies on Structural and Thermodynamic Properties of Magnetic Fe
Journal ArticleDOI
The effect of Si addition on the structure and mechanical properties of equiatomic CoCrFeMnNi high entropy alloy by experiment and simulation
TL;DR: In this article , the effect of Si addition on the mechanical properties and deformation behaviour of the Cantor alloy in varying compositions from 1 to 5 atomic % has been investigated by experiments and first principle calculations.
Journal ArticleDOI
Investigation of PbSnTeSe High-Entropy Thermoelectric Alloy: A DFT Approach
TL;DR: In this paper , a special quasi-random structure (SQS) of PbSnTeSe high-entropy alloys consisting of 64 atoms has been generated, and the thermoelectric transport properties of the PbsnTeSe-optimized structure were investigated by combining calculations from first-principles density-functional theory and on-the-fly machine learning with the semiclassical Boltzmann transport theory and Green-Kubo theory.
Journal ArticleDOI
Computational design of non-equiatomic CoCrFeNi alloys towards optimized mechanical and surface properties
TL;DR: In this paper , the effects of chromium concentration on the mechanical and surface properties of CoCrFeNi with 16, 25, and 34% Cr were studied, and it was found that Cr plays significant roles in affecting both mechanical properties and surface reactivity.
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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