Weihang Xie

PhD Student

GitHub

Bio

I am now a postdoctoral research associate in the group of David Scanlon at the University of Birmingham in the United Kingdom.

I received my bachelor’s degree in Materials Science and Engineering from Beijing University of Aeronautics and Astronautics, China. My graduation project focused on predicting the mechanical behavior of corrosion cracks using finite element methods. There, I discovered the power of simulation and computing. I furthered my studies in computational materials science at Carnegie Mellon University, and I was thrilled to take on challenging DFT calculations of battery interfaces. In my free time, I enjoy music as well as fast-paced sports such as karting and skiing.

Publications

5. Revealing low-energy surfaces of multinary compounds by controlling surface coordination environments, arXiv (2026).

4. Uncovering the Predictive Pathways of Lithium and Sodium Interchange in Layered Oxides, Nat. Mater. 23, 951 (2024).

3. Effects of Grain Boundaries and Surfaces on Electronic and Mechanical Properties of Solid Electrolytes, Adv. Energy Mater. 14, 2304230 (2024).

2. Kinetic Monte Carlo Simulations of Sodium Ion Transport in NaSICON Electrodes, ACS Mater. Lett. 5, 2499 (2023).

1. kMCpy: A Python Package to Simulate Transport Properties in Solids with Kinetic Monte Carlo, Comput. Mater. Sci. 229, 112394 (2023).