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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Magnetic properties of equiatomic CrMnFeCoNi
TL;DR: Magnetic, specific heat, and structural properties of the equiatomic Cantor alloy system are reported for temperatures between 5 kelvin and 300 kemmin, and up to fields of 70 kilo-oersted as discussed by the authors .
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Martensitic transformation in superlattices of two non-transforming metals
TL;DR: In this paper, the authors demonstrate the possibility of martensitic transformation by epitaxially combining two non-transforming materials, Mg (hexagonal closed packed) and MgLi (body centered cubic).
Journal ArticleDOI
Ab initio studies on structural and thermodynamic properties of magnetic Fe
TL;DR: In this paper , the total energy, phonon spectra, and thermodynamic properties of different polymorphs of pure Fe, i.e., FCC, BCC, and HCP, with the ab initio approach, considering various magnetic configurations.
Journal ArticleDOI
Temperature effect on mechanical and thermal properties of multi‐component rare earth zirconate pyrochlores
TL;DR: In this paper , the authors explore the temperature-dependent structural and mechanical/thermal property evolution of pyrochlores, multi-component rare earth zirconates (4RE1/4)2Zr2O7 (RE = La, Nd, Sm, Eu, and Gd) and corresponding single component compounds.
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Designing a thermodynamically stable and intrinsically ductile refractory alloy
TL;DR: In this paper , the role of enthalpy of formation in improving the intrinsic ductility of refractory alloys was investigated using first-principles density functional theory simulations.
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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