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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Crystal Engineering of Schiff Base Zn(II) and Cd(II) Homo- and Zn(II)M(II) (M = Mn or Cd) Heterometallic Coordination Polymers and Their Ability to Accommodate Solvent Guest Molecules.
Olga Danilescu,P. Bourosh,Oleg Petuhov,Olga V. Kulikova,I. Bulhac,Yurii Chumakov,Lilia Croitor +6 more
TL;DR: In this article, a series of 2D coordination polymers are characterized by IR spectroscopy, thermogravimetric analysis, single-crystal X-ray diffraction and emission measurements.
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Unexpected crystalline homogeneity from the disordered bond network in La(Cr0.2Mn0.2Fe0.2Co0.2Ni0.2)O3 films
Matthew Brahlek,Alessandro R. Mazza,Krishna Chaitanya Pitike,Elizabeth Skoropata,Jason Lapano,Gyula Eres,Valentino R. Cooper,T. Zac Ward +7 more
TL;DR: In this paper, the structure of a single-crystal, entropy stabilized perovskite oxide film of La(Cr0.2Mn 0.2Fe 0.3Sr 0.65Ta 0.35)O3 was reported.
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Semiconducting SiGeSn high-entropy alloy: A density functional theory study
TL;DR: In this article, the authors apply density functional theory (DFT) calculations to show that the SiGeSn HEA indeed exhibits a large local distortion effect, which may be a signature feature of a semiconducting HEA that differentiates from metallic HEAs.
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A first principles investigation of W1-xMox (x=0–68.75 at.%) alloys: Structural, electronic, mechanical and thermal properties
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High electrocatalytical performance of FeCoNiCuPd high-entropy alloy for nitrogen reduction reaction
TL;DR: In this paper , a new FeCoNiCuPd high-entropy alloy with excellent electrocatalytic property for nitrogen reduction reaction was designed based on density functional theory (DFT).
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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