Deep potential development of transition-metal-rich carbides
Abstract
In this study, we developed DeepPot-SE type potentials according to the High-Entropy Strategy for Cr 23C 6, Fe 23C 6, W 23C 6, and Mo 23C 6 systems. Predictive molecular dynamics are then conducted according to various elastic and mechanical properties. Training dataset accuracy is confirmed both numerically and visually. Elastic constants, Poisson Ratio, and bulk modulus are determined and compared to the literature with percent errors ranging between 0.45 and 13.33%. Ground-state lattice constants yield 0.111–1.375% percent error. Linear lattice constant thermal expansion trends are found from 300 to 1500 K as expected. Melting behaviors with clear melting points are observed for each binary. The Birch–Murnaghan Equation of State is suitably fit, providing additional verification of the bulk modulus calculations. Polycrystalline thermal stability is also verified for each binary potential. Graphical abstract: [Figure not available: see fulltext.].
Department(s)
Physics, Astronomy, and Materials Science
Document Type
Article
DOI
10.1557/s43580-022-00289-0
Publication Date
6-1-2022
Recommended Citation
McGilvry-James, Tyler; Mou, Marium Mostafiz; Sakidja, Ridwan; and Timalsina, Bikash, "Deep potential development of transition-metal-rich carbides" (2022). Faculty Scholarship. 764.
https://bearworks.missouristate.edu/articles00/764
Journal Title
MRS Advances
