35 citations · 123 across the 7 of their papers we have counts for
7 papers
Straightforward computation of high-pressure elastic constants using Hooke's law: A prototype of metal Ru
Zhong-Li Liu, Xiu-Lu Zhang, Cuan-Cuan Zhu +1
In this paper, we did a systematic comparative study on the accuracy of two computational methods of elastic constants combined with the density functional theory (DFT), the stress…
ElasTool: An automated toolkit for elastic constants calculation
Zhong-Li Liu
We here present, the ElasTool package, an automated toolkit for calculating the second-order elastic constants (SOECs) of any two- (2D) and three-dimensional (3D) crystal systems.…
Investigating elastic constants across diverse strain-matrix sets
Zhong-Li Liu, Ya-Dong Wei, Xiao-Dong Xu +5
Elastic constants and mechanical properties play a pivotal role across multiple disciplines and engineering applications. We introduced the optimized high-efficient strain-matrix s…
PHASEGO: A toolkit for automatic calculation and plot of phase diagram
Zhong-Li Liu
The PHASEGO package extracts the Helmholtz free energy from the phonon density of states obtained by the first-principles calculations. With the help of equation of states fitting,…
Novel high pressure structures and superconductivity of niobium disulfide
Zhong-Li Liu, Ling-Cang Cai, Xiu-Lu Zhang
We have investigated the pressure-induced phase transition and superconducting properties of niobium disulfide (NbS) based on the density functional theory. The structures of N…
Predicted alternative structure for tantalum metal under high pressure and high temperature
Zhong-Li Liu, Ling-Cang Cai, Xiu-Lu Zhang +1
First-principles simulations have been performed to investigate the phase stability of tantalum metal under high pressure and high temperature (HPHT). We searched its low-energy st…
MUSE: Multi-algorithm collaborative crystal structure prediction
Zhong-Li Liu
The algorithm and testing of the Multi-algorithm-collaborative Universal Structure-prediction Environment ({\sc Muse}) are detailed. Presently, in {\sc Muse} I combined the evoluti…