Fast & accurate interatomic potentials for describing thermal vibrations
Name
1-s2.0-S092702562030375X-main.pdf
Description
Published version
Size
2.05 MB
Format
Adobe PDF
Checksum (MD5)
de35755e6c4c08d50779d81aee30106e
Author(s)
Rohskopf, Andrew
Wyant, Spencer
Gordiz, Kiarash
Reza Seyf, Hamid
Gopal Muraleedharan, Murali
Henry, Asegun
Date Issued
2020
Journal
Computational Materials Science
Publisher
Elsevier BV
Version
Final published version
Abstract
© 2020 The Authors Molecular dynamics (MD) is a powerful technique that can be used to study thermal vibrations/phonons and properly account for their role in different phenomena that are important in mechanical engineering, chemistry, physics and materials science. However, despite the widespread usage of MD to study various phenomena, direct comparisons between experiments and simulations are often associated with low fidelity, due to the inaccuracy of the interatomic potentials (IAPs) employed. This issue has become the main barrier to utilizing MD for studying phenomena that depend on or involve atomic vibrations, and subsequently deriving physically meaningful insights. Towards solving this problem, we present a new approach to making IAPs that are specifically optimized to accurately describe thermal vibrations/phonons. The approach enables nearly exact reproduction of ab initio phonon dispersion relations (i.e., < 1%) error), accurate forces and thermal conductivity (i.e., <5% and <10% error respectively), and low computational expense like that of traditional IAPs.
MIT Department
Massachusetts Institute of Technology. Department of Mechanical Engineering
Terms of Use
Creative Commons Attribution 4.0 International license
Persistent DSpace Link
DOI of Published Version
https://doi.org/10.1016/j.commatsci.2020.109884
