Cluster expansions of multicomponent ionic materials: Formalism and methodology-Reference-Cited by-同舟云学术

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Cluster expansions of multicomponent ionic materials: Formalism and methodology

Published:2022-10-12 Issue:14 Volume:106 Page:
ISSN:2469-9950
Container-title:Physical Review B
language:en
Short-container-title:Phys. Rev. B

Author:

Barroso-Luque Luis^ORCID,Zhong Peichen^ORCID,Yang Julia H.^ORCID,Xie Fengyu^ORCID,Chen Tina^ORCID,Ouyang Bin^ORCID,Ceder Gerbrand^ORCID

Funder

U.S. Department of Energy

National Science Foundation

National Energy Research Scientific Computing Center

Lawrence Berkeley National Laboratory

Publisher

American Physical Society (APS)

Link

http://harvest.aps.org/v2/journals/articles/10.1103/PhysRevB.106.144202/fulltext

Reference100 articles.

1. Automating first-principles phase diagram calculations

2. Multicomponent multisublattice alloys, nonconfigurational entropy and other additions to the Alloy Theoretic Automated Toolkit

3. First-Principles Statistical Mechanics of Multicomponent Crystals

4. Generalized cluster description of multicomponent systems

5. Cluster expansions and the configurational energy of alloys

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1. Bayesian optimization acquisition functions for accelerated search of cluster expansion convex hull of multi-component alloys;npj Computational Materials;2024-09-08

2. The cluster decomposition of the configurational energy of multicomponent alloys;npj Computational Materials;2024-07-19

3. Role of Al Vacancies in Thermodynamic Stability and Elastic Properties of AlB2${\rm AlB}_{2}$‐type (Ta,Al)B2${\rm B}_{2}$: A First‐Principles Study;Advanced Theory and Simulations;2024-07-12

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5. The Limited Incorporation and Role of Fluorine in Mn-rich Disordered Rocksalt Cathodes;ACS Energy Letters;2024-05-30

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