5 papers
Alchemical thermodynamic integration for ab initio free-energy calculations in solutions
Liangrui Wei, Feng Zhang, Renata M. Wentzcovitch +2
We develop an alchemical thermodynamic integration scheme that couples ab initio force calculators on the fly during Monte Carlo and molecular dynamics simulations. The implementat…
Fragile electron-phonon superconductivity in MnB4 under pressure
Renhai Wang, Shiya Chen, Feng Zheng +7
The origin of pressure-induced superconductivity in MnB4 remains unclear. Here we show that it can be explained by electron-phonon coupling once the structural space is mapped usin…
Disentangling electronic and phononic contributions to high-temperature superconductivity in X2MH6 hydrides
Feng Zheng, Shiya Chen, Zhen Zhang +7
Understanding the factors that control superconductivity is essential for discovering new superconducting materials using high-throughput elemental substitution. Focusing on the re…
Ab initio superionic-liquid phase diagram of Fe1-xOx under Earth's inner core conditions
Zepeng Wu, Chen Gao, Feng Zhang +4
The superionic state is a phase of matter in which liquid-like ionic mobility coexists with a solid crystalline lattice. Recently identified in Earth's inner core (IC), this state…
Effect of Doping on the phase stability and Superconductivity in LaH10
Zepeng Wu, Yang Sun, Artur P. Durajski +4
We present a computational investigation into the effects of chemical doping with 15 different elements on phase stability and superconductivity in the LaH10 structure. Most doping…