4 papers
Quantifying the effects of nickel on Earth's inner-core nucleation
Jiahui Zhai, Liangrui Wei, Chen Gao +1
The formation of Earth's solid inner core marks a major transition in the thermal and chemical evolution of the deep Earth, yet its origin remains paradoxical, as initial nucleatio…
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…
Incorporating Gibbs free energy into interatomic potential fitting
Liangrui Wei, Yang Sun
We develop a method to fit high-temperature Gibbs free energy data for the development of interatomic potentials for atomic systems. The approach is based on Hamiltonian thermodyna…
The Fe-Ni phase diagram and the Earth's inner core structure
Liangrui Wei, Kai-Ming Ho, Renata M. Wentzcovitch +1
The Fe-Ni alloy is believed to be the main component of Earth's core. Yet, a comprehensive understanding of phase equilibria near the melting point of this alloy under core conditi…