Liying An, Huan Ma, Jinjia Liu, Wenping Guo, Xiaodong Wen
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引用次数: 0
Abstract
Chemically disordered materials are widely utilized, yet establishing structure-property relationship remains challenging due to their vast configurational space. Identifying thermal accessible low energy configurations of these materials through standard ab initio calculations is computationally expensive for doping induced structure changes. In this work, we propose a straightforward algorithm to optimize random structures into ground state configurations by matching chemical subgraphs. This algorithm constructs harmonic potential with chemistry-driven parameterization, without relying on iterative training to accelerate the relaxation process. It can completely bypass the need for relaxation with ab initio calculations in rigid systems and reduce computational costs by 30% in flexible systems. Leveraging its exceptional structural relaxation capabilities, we have also developed a generalized workflow for screening low-energy structures in disordered materials, aimed at expediting the screening process and accelerating new material discovery.
期刊介绍:
npj Computational Materials is a high-quality open access journal from Nature Research that publishes research papers applying computational approaches for the design of new materials and enhancing our understanding of existing ones. The journal also welcomes papers on new computational techniques and the refinement of current approaches that support these aims, as well as experimental papers that complement computational findings.
Some key features of npj Computational Materials include a 2-year impact factor of 12.241 (2021), article downloads of 1,138,590 (2021), and a fast turnaround time of 11 days from submission to the first editorial decision. The journal is indexed in various databases and services, including Chemical Abstracts Service (ACS), Astrophysics Data System (ADS), Current Contents/Physical, Chemical and Earth Sciences, Journal Citation Reports/Science Edition, SCOPUS, EI Compendex, INSPEC, Google Scholar, SCImago, DOAJ, CNKI, and Science Citation Index Expanded (SCIE), among others.