33 citations · 153 across the 16 of their papers we have counts for
8 papers · 1 filter
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…
Computational electron-phonon superconductivity: from theoretical physics to material science
Shiya Chen, Feng Zheng, Zhen Zhang +4
The search for room-temperature superconductors is a major challenge in modern physics. The discovery of copper-oxide superconductors in 1986 brought hope but also revealed complex…
Unveiling a Family of Dimerized Quantum Magnets in Ternary Metal Borides
Zhen Zhang, Andrew P. Porter, Yang Sun +6
Dimerized quantum magnets are exotic crystalline materials where Bose-Einstein condensation of magnetic excitations can happen. However, known dimerized quantum magnets are limited…
Prediction of ambient pressure superconductivity in cubic ternary hydrides with MH octahedra
Feng Zheng, Zhen Zhang, Shunqing Wu +7
Exploring high-temperature superconducting (high-) material at ambient pressure holds immense significance for physics, chemistry, and materials science. In this study, we per…
High-throughput screening for boride superconductors
Shiya Chen, Zepeng Wu, Zhen Zhang +4
A high-throughput screening using density functional calculations is performed to search for stable boride superconductors from the existing materials database. The workflow employ…
Prediction of Van Hove singularity systems in ternary borides
Yang Sun, Zhen Zhang, Andrew P Porter +3
A computational search for stable structures among both and phases of ternary ATB4 borides (A= Mg, Ca, Sr, Ba, Al, Ga, and Zn, T is 3d or 4d transition elements) has been p…
Nucleation of stoichiometric compounds from liquid: the role of the kinetic factor
H. Song, Y. Sun, F. Zhang +3
While the role of the free energy barrier during nucleation is a text-book subject the importance of the kinetic factor is frequently underestimated. We obtained both quantities fr…
Robust diamond-like Fe-Si network in the zero-strain NaxFeSiO4 Cathode
Z. Ye, X. Zhao, S. D. Li +10
Sodium orthosilicates Na2MSiO4 (M denotes transition metals) have attracted much attention due to the possibility of exchanging two electrons per formula unit. In this work, we rep…