9 papers
Crystal structure prediction with nuclear quantum and finite-temperature effects via deep free energy learning
Xiaoyang Wang, Yinan Wang, Wenbo Zhao +4
Accurate crystal structure prediction (CSP) requires accounting for finite-temperature and nuclear quantum effects, yet first-principles evaluation of the free energy surface (FES)…
Interface-dependent Phase Transitions and Ultrafast Hydrogen Superionic Diffusion of H2O Ice
Pengfei Hou, Yumiao Tian, Zifeng Liu +5
High-pressure experiments using diamond anvils have revealed novel properties and phase behavior of H2O under extreme conditions. When contained in diamond-anvil cells, the H2O sam…
Revisiting Phase Stability and Superconductivity in Ca-H Superhydrides with Anharmonic Effects
Wenbo Zhao, Zefang Wang, Ying Sun +3
The prediction of superconductivity above 200 K in CaH revolutionized research on hydrogen-rich superconductors, and subsequent experiments have verified this prediction, while…
The Impact of Ionic Anharmonicity on Superconductivity in Metal-Stuffed B-C Clathrates
Wenbo Zhao, Ying Sun, Jiaxiang Li +8
Metal-stuffed BC compounds with sodalite clathrate structure have captured increasing attention due to their predicted exceptional superconductivity above liquid nitrogen temper…
Isotropic Superconductivity in Room-temperature Superconductor LaScH
Zefang Wang, Wenbo Zhao, Yuan Ma +2
The discovery of LaScH represents a milestone in the quest for room-temperature superconductivity, yet the microscopic mechanism underlying its superior performance re…
Room-Temperature Superconductivity at 298 K in Ternary La-Sc-H System at High-pressure Conditions
Yinggang Song, Chuanheng Ma, Hongbo Wang +7
Room-temperature superconductor has been a century-long dream of humankind. Recent research on hydrogen-based superconductors (e.g., CaH6, LaH10, etc.) at high-pressure conditions…