Research Interest / 研究课题

Research Topics

Novel Energy Materials

新能源材料

Thermal Barrier Coatings

热障涂层

Phonon Thermal Transport

声子热传导

Mechanics of Materials

材料力学性质

Computational Materials

计算材料学

Machine Learning

机器学习

LAMMPS：A classical molecular dynamics code.
VASP：A computer program for atomic scale materials modelling, e.g. electronic structure calculations and quantum-mechanical molecular dynamics.
My Github
GPUMD：A general-purpose molecular dynamics (MD) package fully implemented on graphics processing units (GPU). In addition to several empirical interatomic potentials, it supports neuroevolution potential (NEP) models.
DeepMD-kit：DeepMD-kit is a package written in Python/C++, designed to minimize the effort required to build deep learning-based models of interatomic potential energy and force field and to perform molecular dynamics.
ShengBTE：A code to calculate thermal conductivity by solving the phonon BTE.
Fourphonon：An extension module to ShengBTE for computing four-phonon scattering rates and thermal conductivity.
AlAMODE：A code to analyze lattice anharmonicity and lattice thermal conductivity of solids.
TDEP：This package is a collection of tools for finite temperature lattice dynamics.
GULP：A program for performing a variety of types of simulation on materials using boundary conditions of 0-D (molecules and clusters), 1-D (polymers), 2-D (surfaces, slabs and grain boundaries), or 3-D (periodic solids).
Phonopy：A python code for phonon calculations at harmonic and quasi-harmonic levels.
Hiphive：A tool for efficiently extracting high-order force constants from atomistic simulations, most commonly density functional theory calculations.