Twobody potential model based on cosine series expansion for ionic materials
There is a method to construct a twobody potential model for ionic materials with a Fourier series basis and we examine it. For this method, the coefficients of cosine basis functions are uniquely determined by solving simultaneous linear equations to minimize the sum of weighted mean square errors in energy, force and stress, where firstprinciples calculation results are used as the reference data. As a validation test of the method, potential models for magnesium oxide are constructed. The mean square errors appropriately converge with respect to the truncation of the cosine series. This result mathematically indicates that the constructed potential model is sufficiently close to the one that is achieved with the nontruncated Fourier series and demonstrates that this potential virtually provides minimum error from the reference data within the twobody representation. The constructed potential models work appropriately in both molecular statics and dynamics simulations, especially if a twostep correction to revise errors expected in the reference data is performed, and the models clearly outperform two existing Buckingham potential models that were tested. Moreover, the good agreement over a broad range of energies and forces with firstprinciples calculations should enable the prediction of materials behavior away from equilibrium conditions, suchmore »
 Authors:

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 Seoul National Univ. (Korea, Republic of)
 Univ. of Tennessee, Knoxville, TN (United States); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
 Japan Atomic Energy Agency (Japan)
 Publication Date:
 Grant/Contract Number:
 AC0500OR22725
 Type:
 Accepted Manuscript
 Journal Name:
 Computational Materials Science
 Additional Journal Information:
 Journal Volume: 111; Journal Issue: C; Journal ID: ISSN 09270256
 Publisher:
 Elsevier
 Research Org:
 Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
 Sponsoring Org:
 USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC22)
 Country of Publication:
 United States
 Language:
 English
 Subject:
 36 MATERIALS SCIENCE; potential model; fourier series; ionic materials
 OSTI Identifier:
 1265872
 Alternate Identifier(s):
 OSTI ID: 1397502
Oda, Takuji, Weber, William J., and Tanigawa, Hisashi. Twobody potential model based on cosine series expansion for ionic materials. United States: N. p.,
Web. doi:10.1016/j.commatsci.2015.08.055.
Oda, Takuji, Weber, William J., & Tanigawa, Hisashi. Twobody potential model based on cosine series expansion for ionic materials. United States. doi:10.1016/j.commatsci.2015.08.055.
Oda, Takuji, Weber, William J., and Tanigawa, Hisashi. 2015.
"Twobody potential model based on cosine series expansion for ionic materials". United States.
doi:10.1016/j.commatsci.2015.08.055. https://www.osti.gov/servlets/purl/1265872.
@article{osti_1265872,
title = {Twobody potential model based on cosine series expansion for ionic materials},
author = {Oda, Takuji and Weber, William J. and Tanigawa, Hisashi},
abstractNote = {There is a method to construct a twobody potential model for ionic materials with a Fourier series basis and we examine it. For this method, the coefficients of cosine basis functions are uniquely determined by solving simultaneous linear equations to minimize the sum of weighted mean square errors in energy, force and stress, where firstprinciples calculation results are used as the reference data. As a validation test of the method, potential models for magnesium oxide are constructed. The mean square errors appropriately converge with respect to the truncation of the cosine series. This result mathematically indicates that the constructed potential model is sufficiently close to the one that is achieved with the nontruncated Fourier series and demonstrates that this potential virtually provides minimum error from the reference data within the twobody representation. The constructed potential models work appropriately in both molecular statics and dynamics simulations, especially if a twostep correction to revise errors expected in the reference data is performed, and the models clearly outperform two existing Buckingham potential models that were tested. Moreover, the good agreement over a broad range of energies and forces with firstprinciples calculations should enable the prediction of materials behavior away from equilibrium conditions, such as a system under irradiation.},
doi = {10.1016/j.commatsci.2015.08.055},
journal = {Computational Materials Science},
number = C,
volume = 111,
place = {United States},
year = {2015},
month = {9}
}