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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Magnetic properties of equiatomic CrMnFeCoNi
T. A. Elmslie,Jacob Startt,Sujeily Soto-Medina,Yang Yang,Keke Feng,Ryan Baumbach,E. Zappala,Gerald D. Morris,Benjamin A. Frandsen,Mark W. Meisel,Michele V. Manuel,Rémi Dingreville,James Hamlin +12 more
TL;DR: Magnetic, specific heat, and structural properties of the equiatomic Cantor alloy system are reported for temperatures between 5 and 300 K, and up to fields of 70 kOe as discussed by the authors .
Journal ArticleDOI
Evolution of the structure and properties of (Zr1-xHfx)B2 solid solution ceramics from first-principle theory
TL;DR: In this paper , the phase stability, electronic, mechanical and thermodynamic properties of (Zr1-xHfx)B2 solid solution ceramics were systematically studied performing by first-principles calculations.
Journal ArticleDOI
An optimized random structures generator governed by chemical short-range order for multi-component solid solutions
Progress and challenges in the theory and modeling of complex concentrated alloys
TL;DR: In this paper , emerging concepts and theoretical frameworks for understanding defect structures, energies, and motion, and thermodynamics are discussed with a focus on yield strength and phase behavior, and the predictive capabilities needed for alloy design.
Journal ArticleDOI
Atomistic investigation of uranium oxycarbide (UCO) phase stability at finite temperatures: DFT+ U and AIMD+ U approaches
I. Cheik Njifon,E. Torres +1 more
TL;DR: In this article, the structural disorder of the ion sublattice within the special quasirandom structures (SQS) approach was investigated using the Hubbard corrected density functional theory (DFT+U ) and ab initio molecular dynamics (AIMD+U ).
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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