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
Ab Initio Modeling of fcc Fe-Co-Cr-Ni High Entropy Alloys with Full Composition Range
Songge Yang,Yu Zhong +1 more
TL;DR: In this paper, the ab initio approach is adopted to predict the lattice parameter, structure stabilities, elastic properties, and enthalpy of formations of fcc Fe-CrCoNi-Ni HEA single crystals with the special quasirandom structure (SQS) method.
Journal ArticleDOI
Predicting elastic properties of hard-coating alloys using ab-initio and machine learning methods
H. Levämäki,Ferenc Tasnádi,Davide Sangiovanni,L. J. S. Johnson,Rickard Armiento,Igor A. Abrikosov +5 more
TL;DR: In this paper , a high-throughput toolkit was developed to automate the density functional theory calculation workflow for hard-coating alloys, such as binary and ternary nitrides.
Journal ArticleDOI
Controlling Nanoscale Thermal Expansion of Monolayer Transition Metal Dichalcogenides by Alloy Engineering.
Xuan Hu,Zahra Hemmat,Leily Majidi,John Cavin,Rohan Mishra,Amin Salehi-Khojin,Serdar Ogut,Robert F. Klie +7 more
TL;DR: Significant changes in the TEC are seen as a function of chemical composition in Mo1- x Wx S2 , with the smallest TEC being reported for a configuration with the highest entropy.
Journal ArticleDOI
High-Entropy 2D Carbide MXenes: TiVNbMoC 3 and TiVCrMoC 3
Srinivasa Kartik Nemani,Bowen Zhang,Brian C. Wyatt,Zachary D. Hood,Sukriti Manna,Sukriti Manna,Rasoul Khaledialidusti,Weichen Hong,Michael Sternberg,Subramanian K. R. S. Sankaranarayanan,Subramanian K. R. S. Sankaranarayanan,Babak Anasori +11 more
TL;DR: In this paper, the synthesis of multi-principal-element high-entropy M4C3Tx MXenes has been reported, which is the first step towards phase-pure highentropy MXenes.
Journal ArticleDOI
Design of half-heusler thermoelectric compound TiFe0.5Ni0.5Sb with special quasi-random structure using 18-electron rule
TL;DR: The double half-Heusler compound TiFe0.5Ni 0.5Sb with special quasi-random structure (SQS) has been modeled by using 18-electron rule, which can simulate the inevitable atomic occupation disorder between two sublattices as mentioned in this paper.
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