32 citations · 127 across the 6 of their papers we have counts for
6 papers
Lattice dynamics and elastic properties of alpha-U at high-temperature and high-pressure by machine learning potential simulations
Hao Wang, Xiao-Long Pan, Yu-Feng Wang +3
Studying the physical properties of materials under high pressure and temperature through experiments is difficult. Theoretical simulations can compensate for this deficiency. Curr…
MyElas: An automatized tool-kit for high-throughput calculation, post-processing and visualization of elasticity and related properties of solids
Hao Wang, Y. C. Gan, Hua Y. Geng +1
Elasticity is one of the most fundamental mechanical properties of solid. In high-throughput design of advanced materials, there is an imperative demand for the capability to quick…
Orbital localization error of density functional theory in shear properties of vanadium and niobium
Y. X. Wang, Hua Y. Geng, Q. Wu +1
It is believed that the density functional theory (DFT) describes most elements with s, p and d orbitals very well, except some materials that having strongly localized and correla…
First-principles investigation of elastic anomalies in niobium at high pressure and temperature
Yi X. Wang, Hua Y. Geng, Q. Wu +2
Niobium does not show any structure transition up to very high pressures. Nonetheless, by using density functional theory, we demonstrate in this work that it exhibits striking sof…
Stability of rhombohedral phases in vanadium at high-pressure and high-temperature: first-principles investigations
Yi X. Wang, Q. Wu, Xiang R. Chen +1
The pressure-induced transition of vanadium from BCC to rhombohedral structures is unique and intriguing among transition metals. In this work, the stability of these phases is rev…
Compression and phase diagram of lithium hydrides at elevated pressures and temperatures by first-principles calculations
Yang M. Chen, Xiang R. Chen, Qiang Wu +4
High pressure and high temperature properties of AB (A = Li, Li; B = H, D, T) are investigated with first-principles method comprehensively. It is found that the H su…