skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Comprehensive evaluation and parametric sensitivity of interatomic potential models for diffusion kinetics of Cr 2O 3 in molecular dynamics

Abstract

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 (Cr 2O 3) 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 Cr 2O 3, and diffusion properties of Cr 2O 3 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 Cr 2O 3 depending on properties and for potential reparameterization.

Authors:
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)
Publication Date:
Research Org.:
Oak Ridge National Laboratory, Oak Ridge Leadership Computing Facility (OLCF); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE Office of Science (SC); USDOE Office of Energy Efficiency and Renewable Energy (EERE)
OSTI Identifier:
1492150
Grant/Contract Number:  
AC05-00OR22725
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
AIP Advances
Additional Journal Information:
Journal Volume: 9; Journal Issue: 1; Journal ID: ISSN 2158-3226
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Wang, Jiaqi, Shin, Dongwon, and Shin, Seungha. Comprehensive evaluation and parametric sensitivity of interatomic potential models for diffusion kinetics of Cr2O3 in molecular dynamics. United States: N. p., 2019. Web. doi:10.1063/1.5078639.
Wang, Jiaqi, Shin, Dongwon, & Shin, Seungha. Comprehensive evaluation and parametric sensitivity of interatomic potential models for diffusion kinetics of Cr2O3 in molecular dynamics. United States. doi:10.1063/1.5078639.
Wang, Jiaqi, Shin, Dongwon, and Shin, Seungha. Tue . "Comprehensive evaluation and parametric sensitivity of interatomic potential models for diffusion kinetics of Cr2O3 in molecular dynamics". United States. doi:10.1063/1.5078639. https://www.osti.gov/servlets/purl/1492150.
@article{osti_1492150,
title = {Comprehensive evaluation and parametric sensitivity of interatomic potential models for diffusion kinetics of Cr2O3 in molecular dynamics},
author = {Wang, Jiaqi and Shin, Dongwon and Shin, Seungha},
abstractNote = {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.},
doi = {10.1063/1.5078639},
journal = {AIP Advances},
issn = {2158-3226},
number = 1,
volume = 9,
place = {United States},
year = {2019},
month = {1}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Figures / Tables:

Figure 1 Figure 1: (a) 4x4x4 supercell of Cr2O3. Total number of atoms is 1920 [Cr (pink): 768; O (grey): 1152]. The black arrows show the axes of the supercell. (b) Schematic illustration of tensile test of a 4x4x4 supercell. The blue arrows at two ends indicate that the strain is appliedmore » along the c axis.« less

Save / Share: