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cond-mat.mtrl-sci2026
Anisotropic Tensile Strength and Fracture Mechanism of -TaN: A Machine-Learning Potential Molecular Dynamics Study
Chenyang Cao, Hongfei Li, Shuo Cao
theta-phase tantalum nitride (theta-TaN) combines metallic conductivity with exceptionally high thermal conductivity, making it a potential material for device thermal management a…
cond-mat.mtrl-sci2025
Revealing the impact of chemical short-range order on radiation damage in MoNbTaVW high-entropy alloys using a machine-learning potential
Jiahui Liu, Shuo Cao, Yanzhou Wang +4
The effect of chemical short-range order (CSRO) on primary radiation damage in MoNbTaVW high-entropy alloys is investigated using hybrid Monte Carlo/molecular dynamics simulations…
cond-mat.mtrl-sci2025
Lattice thermal conductivity of 16 elemental metals from molecular dynamics simulations with a unified neuroevolution potential
Shuo Cao, Ao Wang, Zheyong Fan +4
Metals play a crucial role in heat management in electronic devices, such as integrated circuits, making it vital to understand heat transport in elementary metals and alloys. In t…