Shengcai Zhu Group

Our research addresses fundamental phase-transition problems in materials science. Rather than asking only whether a transformation can occur, we focus on how it proceeds in real materials by uncovering the microscopic pathways, intermediate states, and kinetic mechanisms that govern structural change.

We combine first-principles calculations, molecular dynamics, structure prediction, potential energy surface search, and multiscale modeling to study complex transformations under extreme conditions. Current efforts span phase-transition dynamics in condensed matter, high-pressure carbon materials, and related computational problems in materials discovery and mechanism analysis.

In addition, we have developed a large-scale high-pressure carbon materials database and built OpenClaw, an automated computational workflow platform integrating VASP, LAMMPS, and LASP for efficient high-throughput simulation and data-driven research.