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A multiphase-field model for simulating the hydrogen-induced multi-spot corrosion on the surface of polycrystalline metals: Application to uranium metal
Jie Sheng, Yu Liu, Xiao-Ming Shi +8
Hydrogen-induced multi-spot corrosion on the surface of polycrystalline rare metals is a complex process, which involves the interactions between phases (metal, hydride and oxide),…
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…
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…
The underestimation of high pressure in DFT+ simulation for the wide range cold-pressure of lanthanide metals
Yue-Chao Wang, Bei-Lei Liu, Yu Liu +7
Density functional theory plus (DFT+) is one of the most efficient first-principles methods to simulate the cold pressure properties of strongly-correlated materials. Howeve…
Spin-Triplet Excitonic Insulator: The Case of Graphone
Zeyu Jiang, Wenkai Lou, Yu Liu +5
While various excitonic insulators have been studied in the literature, due to the perceived too-small spin splitting, spin-triplet excitonic insulator is rare. In two-dimensional…