97 citations · 349 across the 16 of their papers we have counts for
4 papers · 2 filters
Ab initio simulations on the pure Cr lattice stability at 0K: Verification with the Fe-Cr and Ni-Cr binary systems
Songge Yang, Yi Wang, Zi-Kui Liu +1
Significant discrepancies have been observed and discussed on the lattice stability of Cr between the predictions from the ab initio calculations and the CALPHAD approach. In the c…
Zentropy Theory for Positive and Negative Thermal Expansions
Zi-Kui Liu, Yi Wang, Shun-Li Shang
It has been observed in both natural and man-made materials that volume sometimes decreases with increasing temperature. Though mechanistic understanding has been gained for some i…
DFTTK: Density Functional Theory ToolKit for High-throughput Lattice Dynamics Calculations
Yi Wang, Mingqing Liao, Brandon J. Bocklund +6
In this work, we present a software package in Python for high-throughput first-principles calculations of thermodynamic properties at finite temperatures, which we refer to as DFT…
Revisiting the third-order elastic constants of diamond: the higher-order effect
Mingqing Liao, Yong Liu, Yi Wang +7
In this letter, we study the higher-order effect on the third-order elastic constants (TOECs) of diamond using longitudinal stress-uniaxial strain (LSUS) approach based on density…