Weihang Xie

PhD Student

I received my bachelor degree in Materials Science and Engineering at Beijing University of Aeronautics and Astronautics, China. My graduation project focused on predicting the mechanical behavior of corrosion crack by finite element methods. There, I found out the power of simulation and computing. I further my study in computational material science at Carnegie Mellon University and now I am thrilled to be challenged with sophisticated DFT calculations of battery interfaces. During my free time, I enjoy music as well as some speedy sports, including karting and skiing.


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

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

3. Kinetic Monte Carlo Simulations of Sodium Ion Transport in NaSICON Electrodes, ACS Materials Lett., 229, 2499 (2023).

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