期刊
COMPUTATIONAL MATERIALS SCIENCE
卷 83, 期 -, 页码 207-211出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.commatsci.2013.10.013
关键词
Cluster expansion; Monte Carlo; Density Functional; Redox; Fuel cell; Atomic ordering; Lanthanum perovskite; Yttria-stabilized zirconia
资金
- Direct For Mathematical & Physical Scien
- Division Of Materials Research [1154895] Funding Source: National Science Foundation
An adaptive cluster expansion (ACE) methodology is presented which enables exploration of atomic ordering interactions in solids as a function of the redox environment. A previously developed cluster expansion methodology is augmented via inclusion of explicit effective charge dependence within the topological cluster basis. This augmentation produces an enhanced fit precision across a wide composition range and the ability to directly control the model's redox state during Monte Carlo system equilibrations. The approach is validated in applications to yttria-stabilized zirconia (YSZ) and the perovskite (La-0.8, Sr-0.2)(Cr-0.8, Ru-0.2)O-2.9 (LSCR), where significant variability in atomic ordering is seen across redox space. A locally adaptive lattice Monte Carlo sampling, utilizing the ACE methodology, is developed and validated in applications to determine the 0 K ground state configurations of YSZ and LSCR supercells with varying redox conditions. These equilibrations have direct relevance to solid-oxide fuel cell applications, whose components are subject to widely varying redox environments. The superior convergence of ACE results in a smaller number of numerically significant expansion terms, not only speeding the analysis but also permitting a physical interpretation of their meaning. (C) 2013 Elsevier B. V. All rights reserved.
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