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
Statistical approach to obtaining vacancy formation energies in high-entropy crystals from first principles calculations: Application to a high-entropy diboride
S. E. Daigle,Donald W. Brenner +1 more
TL;DR: In this paper, a reduced pair approximation model for vacancy formation energy in multicomponent materials is proposed as an alternative to the commonly used cluster expansion method by imposing physical constraints to the interaction coefficients, lower rank models are obtained with improved accuracy as measured by Bayesian information criterion and cross validation.
Journal ArticleDOI
Design and synthesis of single phase Hf0.25Zr0.25Ce0.25Y0.125Si0.125O2-δ high-entropy ceramics
Siao Li Liew,Jun Zhou,Fengxia Wei,Xiuxiu Ni,Sze Yu Tan,Poh Chong Lim,Meng Tzee Luai,Jing Jun Lee,Mingyuan Yang,Shi Jie Wang +9 more
TL;DR: In this article , a Si-stabilized fluorite oxide with hybrid mixing of non-metal and metal atoms was synthesized and its single phase was confirmed, and the measured mechanical and thermal properties were comparable with reported high-entropy fluorite oxides.
Journal ArticleDOI
Synthesis and magnetic properties of tetragonally ordered Fe2Ni2N alloy using topotactic nitriding reaction
Goto Sho,Goto Sho,Hiroaki Kura,Masahito Tsujikawa,Masafumi Shirai,Keita Ito,Takashi Suemasu,Koki Takanashi,Hideto Yanagihara +8 more
TL;DR: In this article, the magnetic properties and structural stability of tetragonally ordered Fe2Ni2N powder were examined using first principles calculations, and the results were consistent with the results of the first-princciples calculations.
Journal ArticleDOI
Thermodynamic modelling of the Ni–Zr system
TL;DR: In this paper, an approach based on special quasirandom structures (SQS) was used for calculating the enthalpy of mixing of the fcc solid solution.
Journal ArticleDOI
First-principles study of FeNi1-xCrx (0≤x≤1) disordered alloys from special quasirandom structures
TL;DR: In this paper, a combination of first-principles calculations, special quasi-random structures and quasi-harmonic Debye model methods was used to investigate the structural properties, magnetic moments, phase stability, electronic structure, mechanical properties and thermodynamic properties of fcc and bcc FeNi1-xCrx disordered alloys.
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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