Comprehensive assessment of empirical potentials for molecular dynamics simulations of chromia

IF 3 4区 材料科学 Q3 CHEMISTRY, PHYSICAL
Paul C.M. Fossati
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引用次数: 0

Abstract

The importance of Cr2O3 (chromia) lies in its ability to form protective layers on chromium-rich metallic alloys, which is utilised in the industry for constructing corrosion-resistant austenitic steels and nickel-based alloys. A better understanding of large defects in Cr2O3 is critical because these defects play a crucial role in the growth kinetics of the protective chromia scale, influencing self-diffusion mechanisms, dominant defect types, and diffusion behaviour, all of which can influence the performance and durability of chromium-based alloys. This study presents a comprehensive evaluation of various empirical potentials for simulating the properties of Cr2O3 in order to determine the best model to use to simulate extended defects. The assessment is focused on structural, thermodynamic, elastic, point defect, and grain boundary characteristics. An extensive literature review was conducted to compile a dataset for validating the available empirical potentials for Cr2O3 from the literature. The evaluation of these empirical potentials provides valuable insights into their strengths and limitations, enabling researchers to make informed decisions when selecting appropriate potentials for simulating various properties of Cr2O3. This study's findings contribute to the ongoing efforts to improve the accuracy and reliability of computational materials science methods for predicting the behaviour of complex oxides.
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来源期刊
Solid State Ionics
Solid State Ionics 物理-物理:凝聚态物理
CiteScore
6.10
自引率
3.10%
发文量
152
审稿时长
58 days
期刊介绍: This interdisciplinary journal is devoted to the physics, chemistry and materials science of diffusion, mass transport, and reactivity of solids. The major part of each issue is devoted to articles on: (i) physics and chemistry of defects in solids; (ii) reactions in and on solids, e.g. intercalation, corrosion, oxidation, sintering; (iii) ion transport measurements, mechanisms and theory; (iv) solid state electrochemistry; (v) ionically-electronically mixed conducting solids. Related technological applications are also included, provided their characteristics are interpreted in terms of the basic solid state properties. Review papers and relevant symposium proceedings are welcome.
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