Abstract
In this study, we developed DeepPot-SE type potentials according to the High-Entropy Strategy for \({\mathrm{Cr}}_{23}{\mathrm{C}}_{6}\), \({\mathrm{Fe}}_{23}{\mathrm{C}}_{6}\), \({\mathrm{W}}_{23}{\mathrm{C}}_{6}\), and \({\mathrm{Mo}}_{23}{\mathrm{C}}_{6}\) 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.
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Acknowledgments
Support from the National Energy Technology Laboratory (Grant No. FE0031554) is gratefully acknowledged. We would also like to express our gratitude to NERSC (ERCAP0018177) for providing the supercomputer resource.
Funding
Support from the National Energy Technology Laboratory (Grant No. FE0031554) is gratefully acknowledged. We also acknowledge the computational resources from the National Energy Research Scientific Computing Center (NERSC) through the ERCAP0018177 allocation.
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Supporting data are provided in the supplementary section. Similarly, the datasets, potentials, and results can also be accessed from at https://github.com/sakidja/deep_potentials/ or through personal inquiry. (DOCX 11576 kb)
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McGilvry-James, T., Timalsina, B., Mou, M.M. et al. Deep potential development of transition-metal-rich carbides. MRS Advances 7, 468–473 (2022). https://doi.org/10.1557/s43580-022-00289-0
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DOI: https://doi.org/10.1557/s43580-022-00289-0