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Comparative study of first-principles approaches for effective Coulomb interaction strength between localized -electrons: lanthanide metals as an example
Bei-Lei Liu, Yue-Chao Wang, Yu Liu +6
As correlation strength has a key influence on the simulation of strongly correlated materials, many approaches have been proposed to obtain the parameter using first-principles ca…
The effect of - hybridization on the phase transition of cerium studied by lanthanum doping
Yong-Huan Wang, Yun Zhang, Yu Liu +19
The hybridization between the localized 4 level () with conduction () states in -Ce upon cooling has been previously revealed in single crystalline thin films experimen…
A Phase-field model for simulating hydrogen-induced pitting corrosion with solid-solid phase transformation in the metal
Jie Sheng, Yue-Chao Wang, Yu Liu +6
Hydrogen-induced pitting corrosion of metallic is a common phenomenon that damages the integrity and durability of the materials. Its numerical simulation is still a challenge due…
Melting curve of magnesium up to 460 GPa from ab initio molecular dynamics simulations
Chengfeng Cui, Jiawei Xian, Haifeng Liu +3
Based on ab initio molecular dynamics simulations, we determined the melting curve of magnesium (Mg) up to ~460 GPa using the solid-liquid coexistence method. Between ~30 and 100 G…