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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High-Throughput Oxygen Chemical Potential Engineering of Perovskite Oxides for Chemical Looping Applications
Aijun Wang,Yunfei Gao,Emily Krzystowczyk,Sherafghan Iftikhar,Jian Dou,Runxia Cai,Haiying Wang,Chongyan Ruan,Sheng Ye,Fangxing Li +9 more
TL;DR: In this paper , the authors present a method for designing metal oxide oxygen carriers with suitable redox properties for sustainable chemical and energy conversion, which represents a versatile, emerging strategy for sustainable Chemical and Energy conversion.
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Halide Homogenization for High-Performance Blue Perovskite Electroluminescence.
Lu Cheng,Chang Yi,Yunfang Tong,Lin Zhu,Gunnar Kusch,Xiaoyu Wang,Xinjiang Wang,Tao Jiang,Hao Zhang,Ju Zhang,Chen Xue,Hong Chen,Wenjie Xu,Dawei Liu,Rachel A. Oliver,Richard H. Friend,Lijun Zhang,Nana Wang,Nana Wang,Wei Huang,Wei Huang,Jianpu Wang +21 more
TL;DR: In this article, the authors proposed to improve the homogeneity of the halides in the precursor solution and obtain spectrally stable single-phase blue-emitting perovskites.
Journal ArticleDOI
Thermodynamic stability, phase separation and Ag grading in (Ag,Cu)(In,Ga)Se2 solar absorbers
Kostiantyn V. Sopiha,Jes K. Larsen,Olivier Donzel-Gargand,Faraz Khavari,Jan Keller,Marika Edoff,Charlotte Platzer-Björkman,Clas Persson,Clas Persson,Jonathan J. Scragg +9 more
TL;DR: In this article, the formation of (Ag,Cu,In,Ga)Se2 (ACIGS) alloy was investigated and the existence of a miscibility gap in the Ga-rich alloys at temperatures close to those employed for the co-evaporation growth was revealed.
Journal ArticleDOI
Towards stacking fault energy engineering in FCC high entropy alloys
TL;DR: In this article , the authors combine DFT calculations with necessary configurational averaging, machine-learning (ML) and physics-based models to predict the stacking fault energy (SFE) in the CoCrFeMnNiV-Al high-entropy alloy space.
Journal ArticleDOI
Bond-order bond energy model for alloys
TL;DR: In this article, a novel way to parameterize alloy energies in the form of a bond-order bond energy model is introduced, where a bond order function models the transition between competing phases and switches their respective bond energies on and off.
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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