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cond-mat.mtrl-sci2026
Finite Temperature Stacking Fault Stability in Random and Locally Ordered CoCrNi beyond the Harmonic Approximation
Reza Namakian, Fei Shuang, Thomas D Swinburne +3
Previous density functional theory (DFT) calculations for random solid solution (RSS) CoCrNi predict negative intrinsic stacking-fault energy (ISFE) at 0 K, contrary to experimenta…
cond-mat.mtrl-sci2025
Amorphization-Mediated Si-I to Si-V Phase Transition and Reversible Amorphous-Si-V Phase Memory in Silicon Nanoparticles
Ziye Deng, Reza Namakian, Wei Gao
Molecular dynamics simulations using a Gaussian Approximation Potential (GAP) reveal a stress triaxiality driven, two-step Si-I (diamond cubic) to Si-V (simple hexagonal) phase tra…
cond-mat.mtrl-sci2025
Kinetics of Vacancy-Assisted Reversible Phase Transition in Monolayer MoTe
Fei Shuang, Daniel Ocampo, Reza Namakian +3
We investigate the kinetics of phase transition between the 2H and 1T phases in monolayer MoTe using atomistic simulations based on a machine learning interatomic pote…