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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Theoretical study of the bandgap regulation of a two-dimensional GeSn alloy under biaxial strain and uniaxial strain along the armchair direction
TL;DR: The results indicate that the combination of alloying Sn and applying an external strain is a good way to reduce the necessary Sn concentration, and this may provide comprehensive theoretical guidance for the strain energy band engineering of 2D-GeSn.
Journal ArticleDOI
Super-hardening and localized plastic deformation behaviors in ZrB2 –TaВ2 ceramics
TL;DR: In this article , the phase diagram (convex hull) of the ZrB2-TaB2 system was constructed at 0 K, and phase stability, lattice parameters, and mechanical properties of the solution were ascertained in silico.
Journal ArticleDOI
The effect of chemical disorder on magnetic properties of FeNi and Fe2Ni2N alloys
TL;DR: The dependency of magnetic anisotropy constant Ku on the degree of order for L10-ordered FeNi alloys and tetragonally ordered Fe2Ni2N alloys has been investigated using first-principles calculations with special quasi-random structure in this article .
Journal Article
Enhanced piezoelectric response of AlN via CrN alloying
Sukriti Manna,Kevin R. Talley,Kevin R. Talley,Prashun Gorai,Prashun Gorai,John S. Mangum,Andriy Zakutayev,Geoff L. Brennecka,Vladan Stevanović,Vladan Stevanović,Cristian V. Ciobanu +10 more
TL;DR: In this article, the wurtzite-to-rocksalt transition occurs at 30% Cr, where the alloy's response is about four times that of pure AlN.
Journal ArticleDOI
An open database of computed bulk ternary transition metal dichalcogenides
TL;DR: In this paper , a dataset of structural relaxations of bulk ternary transition metal dichalcogenides (TMDs) computed via plane-wave density functional theory (DFT) is presented.
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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