Deep potential development of transition-metal-rich carbides

Journal Article · 25 May 2022 · MRS Advances

DOI: https://doi.org/10.1557/s43580-022-00289-0 · OSTI ID:1902726

McGilvry-James, Tyler  ^[1]; Timalsina, Bikash ^[2]; Mou, Marium Mostafiz ^[3]; Sakidja, Ridwan ^[3]

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1. Missouri State Univ., Springfield, MO (United States); Missouri State University
2. Univ. of Virginia, Charlottesville, VA (United States)
3. Missouri State Univ., Springfield, MO (United States)

In this study, we developed DeepPot-SE type potentials according to the High-Entropy Strategy for Cr₂₃C₆, Fe₂₃C₆, W₂₃C₆, and Mo₂₃C₆ 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. Here, 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.

• Research Organization: Missouri State Univ., Springfield, MO (United States)
• Sponsoring Organization: USDOE Office of Fossil Energy (FE)
• Grant/Contract Number: FE0031554
• OSTI ID: 1902726
• Journal Information: MRS Advances, Journal Name: MRS Advances Journal Issue: 22 Vol. 7; ISSN 2059-8521
• Publisher: Springer NatureCopyright Statement
• Country of Publication: United States
• Language: English