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cond-mat.mtrl-sci2025
Long-term atomistic finite-temperature substitutional diffusion
Shashank Saxena, Prateek Gupta, Dennis M. Kochmann
Simulating long-term mass diffusion kinetics with atomic precision is important to predict chemical and mechanical properties of alloys over time scales of engineering interest in…
cond-mat.mtrl-sci2024★ 5 cited
Finite-temperature grain boundary properties from quasistatic atomistics
Miguel Spínola, Shashank Saxena, Prateek Gupta +2
Grain boundary (GB) properties greatly influence the mechanical, electrical, and thermal response of polycrystalline materials. Most computational studies of GB properties at finit…