Article Dans Une Revue Solid State Ionics Année : 2025

Comprehensive assessment of empirical potentials for molecular dynamics simulations of chromia

Résumé

The importance of Cr2O3 (chromia) lies in its ability to form protective layers on chromium-rich metallic alloys, which is utilized 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 behavior, 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 behavior of complex oxides.
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cea-04904973 , version 1 (21-01-2025)

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Paul Fossati. Comprehensive assessment of empirical potentials for molecular dynamics simulations of chromia. Solid State Ionics, 2025, 420, pp.116781. ⟨10.1016/j.ssi.2024.116781⟩. ⟨cea-04904973⟩
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