Development of an atomic cluster expansion potential for iron and its oxides

IF 9.4 1区 材料科学 Q1 CHEMISTRY, PHYSICAL
Baptiste Bienvenu, Mira Todorova, Jörg Neugebauer, Dierk Raabe, Matous Mrovec, Yury Lysogorskiy, Ralf Drautz
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引用次数: 0

Abstract

The combined structural and electronic complexity of iron oxides poses many challenges to atomistic modeling. To leverage limitations in terms of the accessible length and time scales, one requires a physically justified interatomic potential which is accurate to correctly account for the complexity of iron-oxygen systems. Such a potential is not yet available in the literature. In this work, we propose a machine-learning potential based on the Atomic Cluster Expansion for modeling the iron-oxygen system, which explicitly accounts for magnetism. We test the potential on a wide range of properties of iron and its oxides, and demonstrate its ability to describe the thermodynamics of systems spanning the whole range of oxygen content and including magnetic degrees of freedom.

Abstract Image

铁及其氧化物原子团簇膨胀势的发展
氧化铁的结构和电子复杂性对原子建模提出了许多挑战。为了利用可获得的长度和时间尺度的限制,人们需要一个物理上合理的原子间势,它准确地正确地解释了铁氧系统的复杂性。这种潜力在文献中还没有得到。在这项工作中,我们提出了一种基于原子团簇扩展的机器学习潜力,用于铁氧系统的建模,该系统明确地解释了磁性。我们测试了铁及其氧化物的广泛特性的潜力,并证明了它描述系统热力学的能力,涵盖了整个氧含量范围,包括磁性自由度。
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来源期刊
npj Computational Materials
npj Computational Materials Mathematics-Modeling and Simulation
CiteScore
15.30
自引率
5.20%
发文量
229
审稿时长
6 weeks
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.
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