The Computational Materials Science Laboratory at West Virginia University is dedicated to discovering how materials work and using that knowledge to solve real-world problems. We use powerful computer models to look at materials at the atomic scale and uncover their fundamental behavior. This helps us design cleaner energy technologies and more sustainable solutions. At the same time, we apply advanced computational engineering tools, such as finite element analysis, to simulate how materials perform under real conditions, from extreme heat to mechanical stress. Together, these approaches give us a unique way to connect the science of materials with their practical applications, opening the door to innovations that can meet global challenges.
Our research integrates first-principles quantum mechanical simulations (density functional theory, molecular dynamics) with continuum-level finite element modeling (ANSYS, COMSOL Multiphysics). This multiscale approach allows us to bridge atomic-scale insights with macroscale engineering performance, enabling predictive design of advanced materials. Current efforts include modeling dielectric properties of granular composites, microwave-enhanced recycling of critical elements from electronic waste, and developing high-temperature ceramics for energy applications.
Our research integrates first-principles quantum mechanical simulations (density functional theory, molecular dynamics) with continuum-level finite element modeling (ANSYS, COMSOL Multiphysics). This multiscale approach allows us to bridge atomic-scale insights with macroscale engineering performance, enabling predictive design of advanced materials. Current efforts include modeling dielectric properties of granular composites, microwave-enhanced recycling of critical elements from electronic waste, and developing high-temperature ceramics for energy applications.
For more information about our ongoing projects and publications, please visit the Research page.
Interesting in Joining?
We are always seeking motivated graduate students who are passionate about computational research to join our team. Prospective students are encouraged to email a brief introduction, CV, and a summary of research interests. Highlighting prior research experience is recommended. Please allow several days for a response.