42 citations · 115 across the 6 of their papers we have counts for
4 papers · 1 filter
Quantum molecular dynamics simulations for the nonmetal-metal transition in shocked methane
Dafang Li, Ping Zhang, Jun Yan
We have performed quantum molecular-dynamics simulations for methane under shock compressions up to 80 GPa. We obtain good agreement with available experimental data for the princi…
Quantum molecular dynamics simulations of lithium melting using Z-method
Dafang Li, Ping Zhang, Jun Yan
We performed first-principles molecular dynamics calculations for lithium using the projector augmented waves method and the generalized gradient approximation as exchange-correlat…
Electronic structure, mechanical and thermodynamic properties of ThN from first-principles calculations
Yong Lu, Dafang Li, Bao-Tian Wang +2
Lattice parameter, electronic structure, mechanical and thermodynamic properties of ThN are systematically studied using the projector-augmented-wave method and the generalized gra…
Structural, mechanical, thermodynamic, and electronic properties of thorium hydrides from first principles
Bao-Tian Wang, Ping Zhang, Hongzhou Song +3
We perform first-principles calculations of the structural, electronic, mechanical, and thermodynamic properties of thorium hydrides (ThH and ThH) based on the d…