10 citations · 15 across the 4 of their papers we have counts for
4 papers
Structural and transport properties of LiTFSI/G3 electrolyte with machine-learned molecular dynamics
Chenyang Cao, Liyi Bai, Shuo Cao +4
The lithium bis(trifluoromethylsulfonyl)azanide-triglyme electrolyte plays a critical role in the performance of lithium-ion batteries. However, its solvation structure and transpo…
First-Principles Insights into Metallic Doping Effects on Yttrium {10-10} Grain Boundary
Guanlin Lyu, Yuguo Sun, Ping Qian +1
Yttrium and its alloys are promising materials for high-tech applications, particularly in aerospace and nuclear reactors. The doping of metallic elements at grain boundaries can s…
Solute segregation in polycrystalline aluminum from hybrid Monte Carlo and molecular dynamics simulations with a unified neuroevolution potential
Keke Song, Jiahui Liu, Shunda Chen +3
One of the most effective methods to enhance the strength of aluminum alloys involves modifying grain boundaries (GBs) through solute segregation. However, the fundamental mechanis…
Exactly equivalent thermal conductivity in finite systems from equilibrium and nonequilibrium molecular dynamics simulations
Haikuan Dong, Zheyong Fan, Ping Qian +1
In a previous paper [Physical Review B \textbf{103}, 035417 (2021)], we showed that the equilibrium molecular dynamics (EMD) method can be used to compute the apparent thermal cond…