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Title: Comprehensive evaluation and parametric sensitivity of interatomic potential models for diffusion kinetics of Cr2O3 in molecular dynamics

Journal Article · · AIP Advances
DOI:https://doi.org/10.1063/1.5078639· OSTI ID:1492150
ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [1]
  1. The Univ. of Tennessee, Knoxville, TN (United States)
  2. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
+ Show Author Affiliations

While molecular dynamics (MD) has proven to be a promising approach to investigate the diffusion properties, the grand challenge resides in evaluating potential model parameters to accurately replicate experimentally measured properties. The Buckingham potential model with Columbic interaction is widely employed in MD simulations of chromia (Cr2O3) systems, as it allows for reasonable computational cost and accuracy. However, considering the well-known limitation of classical potential models in simultaneous reproduction of various physical phenomena, further comprehensive evaluation of the potential is required for calculation of diffusion properties. In this study, we benchmark the performance of three different Buckingham models with the experimental data by calculating structural, thermodynamic, and mechanical properties of defect-free Cr2O3, and diffusion properties of Cr2O3 with vacancy defects. Available Buckingham models display limited accuracies, consolidating the necessity of retraining the potential parameters for all properties impacting the diffusion dynamics. Oversimplification in parameterization procedures is suggested to impede the universal performance in property reproduction. Furthermore, this research also demonstrates effective guidelines for choosing a proper parameter set of current Buckingham potential for MD simulation with Cr2O3 depending on properties and for potential reparameterization.

Research Organization:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF)
Sponsoring Organization:
USDOE Office of Science (SC); USDOE Office of Energy Efficiency and Renewable Energy (EERE)
Grant/Contract Number:
AC05-00OR22725
OSTI ID:
1492150
Journal Information:
AIP Advances, Vol. 9, Issue 1; ISSN 2158-3226
Publisher:
American Institute of Physics (AIP)Copyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 3 works
Citation information provided by
Web of Science

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Cited By (1)

Interatomic Potential Model Development: Finite‐Temperature Dynamics Machine Learning journal December 2019

Figures / Tables (16)

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