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21 papers · 1 filter
Interface-Controlled Defect Engineering in TiN/TaN Superlattices for Enhanced Hardness and Fracture Toughness
Zecui Gaoa, Qimin Wang, Julian Buchinger +6
TiNTaN superlattice coatings were designed to investigate how atomic-scale interface chemistry and defect-stabilized TaN layers govern hardness and fracture toughness. Guided by fi…
Insight into the effect of force error on the thermal conductivity from machine-learned potentials
Wenjiang Zhou, Nianjie Liang, Xiguang Wu +3
Machine-learned potentials (MLPs) have been extensively used to obtain the lattice thermal conductivity via atomistic simulations. However, the impact of force errors in various ML…
Predicting doping strategies for ternary nickel-cobalt-manganese cathode materials to enhance battery performance using graph neural networks
Zirui Zhao, Dong Luo, Shuxing Wu +3
The exceptional electrochemical performance of lithium-ion batteries has spurred considerable interest in advanced battery technologies, particularly those utilizing ternary nickel…
Room-temperature sub-100 nm Néel-type skyrmions in non-stoichiometric van der Waals ferromagnet with ultrafast laser writability
Zefang Li, Huai Zhang, Guanqi Li +15
Realizing room-temperature magnetic skyrmions in two-dimensional van der Waals ferromagnets offers unparalleled prospects for future spintronic applications. However, due to the in…
Molecular dynamics simulations of heat transport using machine-learned potentials: A mini review and tutorial on GPUMD with neuroevolution potentials
Haikuan Dong, Yongbo Shi, Penghua Ying +9
Molecular dynamics (MD) simulations play an important role in understanding and engineering heat transport properties of complex materials. An essential requirement for reliably pr…
Correcting force error-induced underestimation of lattice thermal conductivity in machine learning molecular dynamics
Xiguang Wu, Wenjiang Zhou, Haikuang Dong +5
Machine learned potentials (MLPs) have been widely employed in molecular dynamics (MD) simulations to study thermal transport. However, literature results indicate that MLPs genera…