Journal ArticleDOI
Cluster expansions of alloy energetics in ternary intermetallics.
Chris Wolverton,D. de Fontaine +1 more
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This article is published in Physical Review B.The article was published on 1994-04-01. It has received 66 citations till now. The article focuses on the topics: Cluster (physics) & Ternary operation.read more
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First principles computational materials design for energy storage materials in lithium ion batteries
TL;DR: In this paper, the authors present an overview of the computation approach aimed at designing better electrode materials for lithium ion batteries and show how each relevant property can be related to the structural component in the material and can be computed from first principles.
Journal ArticleDOI
Configurational thermodynamics of alloys from first principles : effective cluster interactions
TL;DR: In this paper, the authors outline the basic principles and methods for calculating effective cluster interactions in metallic alloys and formulate criteria for the validity of the supercell approach in the calculations of properties of random alloys.
Journal ArticleDOI
Cation-disordered rocksalt-type high-entropy cathodes for Li-ion batteries
Zhengyan Lun,Zhengyan Lun,Bin Ouyang,Bin Ouyang,Deok-Hwang Kwon,Deok-Hwang Kwon,Yang Ha,Emily E. Foley,Tzu-Yang Huang,Tzu-Yang Huang,Zijian Cai,Zijian Cai,Hyun-Chul Kim,Mahalingam Balasubramanian,Yingzhi Sun,Yingzhi Sun,Jianping Huang,Yaosen Tian,Yaosen Tian,Haegyeom Kim,Bryan D. McCloskey,Bryan D. McCloskey,Wanli Yang,Raphaële J. Clément,Huiwen Ji,Gerbrand Ceder,Gerbrand Ceder +26 more
TL;DR: It is shown here that the HE concept can lead to very substantial improvements in performance in battery cathodes, particularly in cation-disordered rocksalt-type cathodes for Li-ion batteries.
Journal ArticleDOI
Structural and Chemical Evolution of the Layered Li‐Excess LixMnO3 as a Function of Li Content from First‐Principles Calculations
Eunseok Lee,Kristin A. Persson +1 more
TL;DR: In this paper, first-principle calculations are presented to investigate the electrochemical activity and structural stability of stoichiometric LixMnO3 (0 ≤ x ≤ 2) as a function of Li content.
Journal ArticleDOI
Using genetic algorithms to map first-principles results to model Hamiltonians: Application to the generalized Ising model for alloys
TL;DR: This work describes a genetic algorithm which periodically “lock out” persistent near-optimal cluster expansions, and can be applied to select the qualitative parameter types of any other class of complex model Hamiltonians.
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