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
Reads0
Chats0
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
More filters
Journal ArticleDOI
Phase stability, elastic, and thermodynamic properties of the L12 (Co,Ni)3(Al,Mo,Nb) phase from first-principles calculations
TL;DR: In this paper, the phase stability, elastic, and thermodynamic properties of (Co,Ni)3(Al,Mo,Nb) with the L12 structure have been investigated by first-principles calculations.
Journal ArticleDOI
Strain and Band-Gap Engineering in Ge -Sn Alloys via P Doping
Slawomir Prucnal,Yonder Berencén,Mao Wang,Jörg Grenzer,Matthias Voelskow,René Hübner,Yuji Yamamoto,Alexander Scheit,Florian Bärwolf,Vitaly Zviagin,Rüdiger Schmidt-Grund,Marius Grundmann,Jerzy Żuk,Marcin Turek,A. Droździel,Krzysztof Pyszniak,Robert Kudrawiec,M. P. Polak,Lars Rebohle,W. Skorupa,Manfred Helm,Manfred Helm,Shengqiang Zhou +22 more
TL;DR: In this paper, the authors used strain engineering, alloying with Sn, or ultrahigh $n$-type doping to fabricate Ge-Sn alloys with a direct band gap, which is achieved by codoping with phosphorus, plus flash-lamp annealing.
Journal ArticleDOI
A density functional theory and neutron diffraction study of the ambient condition properties of sub-stoichiometric yttrium hydride
Vedant Mehta,Vedant Mehta,Sven C. Vogel,Aditya Shivprasad,Erik P. Luther,David A. Andersson,Dasari V. Rao,Dan Kotlyar,Bjørn Clausen,Michael W.D. Cooper +9 more
TL;DR: In this article, density functional theory calculations, in combination with neutron diffraction experiments, were used to study the structural and mechanical properties of YH2-x for nuclear reactor moderator applications.
Journal ArticleDOI
Atomistic Imaging of Competition between Surface Diffusion and Phase Transition during the Intermetallic Formation of Faceted Particles.
Fan Li,Yuan Zong,Yanling Ma,Mingxu Wang,Wen Shang,Peng Tao,Chengyi Song,Tao Deng,Hong Zhu,Jianbo Wu +9 more
TL;DR: In this paper, the ordering phase transition from face-centered cubic Pt3Co nanocrystals to L12-Pt3Co intermetallic nanostructures with randomly distributed atoms is investigated.
Journal ArticleDOI
Effects of Sc doping on phase stability of Zr1 – xScxO2 and phase transition mechanism: First-principles calculations and Rietveld refinement
TL;DR: In this paper, a systematic study of tetragonal and cubic phase stability of scandia doped zirconia (ScSZ) was carried out using density functional theory (DFT) calculations.
References
More filters
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.
Related Papers (5)
Generalized Gradient Approximation Made Simple
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set.
Georg Kresse,Jürgen Furthmüller +1 more