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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DFTTK: Density Functional Theory ToolKit for high-throughput lattice dynamics calculations
Yi Wang,Mingqing Liao,Brandon Bocklund,Peng Gao,Shun Li Shang,Hojong Kim,Allison M. Beese,Long Qing Chen,Zi Kui Liu +8 more
TL;DR: The DFTTK (Density Functional Theory Toolkit) as discussed by the authors is based on the atomate package and integrates our experiences in the last decades on the development of theoretical methods and computational softwares.
Journal ArticleDOI
Structural evolution of oxygen on the surface of TiAlN: Ab initio molecular dynamics simulations
Fangyu Guo,Fangyu Guo,Jianchuan Wang,Yong Du,David Holec,Pengfei Ou,Hao Zhou,Li Chen,Yi Kong +8 more
TL;DR: In this article, the authors employed ab initio molecular dynamics simulations to study the oxidation behavior of TiAlN hard coatings as a function of Al content and temperature, and they suggested that titanium oxide nucleates at the outermost layer of Ti0.5Al0.25N while the innermost layer after Ti0 al 0.5N is exposed to oxygen is aluminum oxide.
Journal ArticleDOI
Tailoring the redox-active transition metal content to enhance cycling stability in cation-disordered rock-salt oxides
Ke Zhou,Ke Zhou,Yining Li,Shiyao Zheng,Maojie Zhang,Chunyang Zhang,Corsin Battaglia,Haodong Liu,Kuan Wang,Pengfei Yan,Jianjun Liu,Yong Yang +11 more
TL;DR: Li et al. as discussed by the authors investigated a series of xLi2TiO3-(1 - x)LiMnO2 (0 ≤ x ≤ 1) materials and found that only Li1.2Mn0.4Ti0.2O2 can form phase-pure DRXs, which both deliver high capacity (> 250 mAh g−1).
Journal ArticleDOI
Understanding magnetic behaviors of FeCoNiSi0.2M0.2 (M=Cr, Mn) high entropy alloys via first-principle calculation
Peng Wei,Yanzhou Fan,Weiwei Zhang,Xuan Li,Shijie Zhu,Jianfeng Wang,Chao Wang,Tao Zhang,Chen Chen,Shaokang Guan +9 more
TL;DR: In this article, first-principle calculations combining special quasi-random structure (SQS) method were utilized for detecting the mechanism of diversity in magnetic behaviors of rapid-solidified FeCoNiSi0.2M 0.2 (M=Cr, Mn) high entropy alloys (HEAs).
Journal ArticleDOI
Effects of Mo on the mechanical behavior of γ/γʹ-strengthened Co-Ti-based alloys
Hye Ji Im,Subin Lee,Wonseok Choi,Surendra Kumar Makineni,Dierk Raabe,Won-Seok Ko,Pyuck-Pa Choi +6 more
TL;DR: In this paper, the flow behavior of γ/γʹ-strengthened Co-12Ti and Co- 12Ti-4Mo (at.%) alloys at room and elevated temperatures (up to 900°C) was investigated by electron microscopy and density functional theory.
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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