Zhu's research focuses on the modeling and simulation of mechanical behavior of materials at the nano- to macroscale. Some of the scientific questions he is working to answer include understanding how materials fail due to the combined mechanical and chemical effects, what are the atomistic mechanisms governing the brittle to ductile transition in crystals, why the introduction of nano-sized twins can significantly increase the rate sensitivity of nano-crystals, and how domain structures affect the reliability of ferroelectric ceramics and thin films. To address these problems, which involve multiple length and time scales, he has used a variety of modeling techniques, such as molecular dynamics simulation, reaction pathway sampling, and the inter-atomic potential finite-element method. The goal of his research is to make materials modeling predictive enough to help design new materials with improved performance and reliability.