We develop theoretical methods and algorithms to simulate the structure and phase transitions of matter under extreme conditions of pressure, temperature, and strain. We utilize state-of-the-art atomistic simulation techniques, including machine learning.
Our research interests include:
structure and dynamics of Earth’s interior
nucleation kinetics and glasses relaxation
functional material discovery
Earth's interior: Understanding matters under extreme conditions and their Impact on the formation and evolution of Earth's Interior
"Two-step nucleation of the Earth's inner core" PNAS (2022)
"PBE-GGA predicts the B8-B2 phase boundary of FeO at Earth's core conditions" PNAS (2023)
"Ab initio melting temperatures of bcc and hcp iron under the Earth's inner core condition" Geophys. Res. Lett. (2023)
"Iron-rich Fe–O compounds at Earth’s core pressures" The Innovation (2023)
"Unveiling the effect of Ni on the formation and structure of Earth's inner core" PNAS (2024)
"Deep-learning-based prediction of the tetragonal→cubic transition in davemaoite" Geophys. Res. Lett. (2024)
"Melting temperature of iron under the Earth’s inner core condition from deep machine learning" Geosci. Front. (2024)
Dynamics simulation: Developing algorithms to accelerate rare event sampling and understanding structure-dynamics correlations
"Overcoming the Time Limitation in Molecular Dynamics Simulation of Crystal Nucleation: A Persistent-Embryo Approach" Phys. Rev. Lett. (2018)
"Predicting Complex Relaxation Processes in Metallic Glass" Phys. Rev. Lett. (2019)
"Mobility percolation as a source of Johari-Goldstein relaxation in glasses" Phys. Rev. B (2023)
Material discovery: Computationally searching for stable materials with desired functionality
"Accelerated Exploration of Empty Material Compositional Space:Mg−Fe−B Ternary Metal Borides", J. Am. Chem. Soc. (2024)
"Unveiling a Family of Dimerized Quantum Magnets, Conventional Antiferromagnets, and Nonmagnets in Ternary Metal Borides" J. Am. Chem. Soc. (2024)
"Prediction of Van Hove singularity systems in ternary borides" npj Comput. Mater. (2023)
"High-throughput screening of strong electron-phonon couplings in ternary metal diborides" Inorg. Chem. (2022)
"Electron-phonon coupling strength from ab initio frozen-phonon approach" Phys. Rev. Materials 1 (2022)
"Phase Diagram and Structure Map of Binary Nanoparticle Superlattices from a Lennard-Jones Model" ACS Nano (2020)Â
