Physical and mechanical properties of materials and the underlying phenomena in any materials-related process arise from the interaction and structure of basic constituents of matter. Owing to the progress of computer power, numerical simulations have become one of the most fundamental and reliable tools to unravel interactions at the electronic and atomic levels. In the Computational Materials Research Lab (CMRL), our research focuses on developing innovative theoretical and computational frameworks to bridge quantities at the electronic and atomic levels to materials formation, stability, and processes at the macroscopic level. Throughout our research efforts, we discover new materials with desired properties for a wide range of applications and unravel the underlying mechanisms for many materials-related phenomena.

Collaborative Research Published in Science and Nano Energy

Team Research Effort Published in Prestigious Journals Science and Nano Energy Hessam Shahbazi et al. ,”Resiliency, morphology, and entropic transformations in high-entropy oxide nanoribbons”.Science 388, 950-956 (2025). DOI:10.1126/science.adr5604 Pardis Seraji et al. “Stabilizing…

New Publication in Machine Learning: Science and Technology

Read our article “Impact of data bias on machine learning for crystal compound synthesizability predictions” at https://iopscience.iop.org/article/10.1088/2632-2153/ad9378 Ali Davariashtiyani et al 2024 Mach. Learn.: Sci. Technol. 5 040501

New publication in Physical Review Materials

Read our article “Defect energy formalism for CALPHAD thermodynamics of dilute point defects” (Editor’s Suggestion) at https://doi.org/10.1103/PhysRevMaterials.8.113802  

New publication in Ceramics International

Read our article “Heat radiation mitigation in rare-earth pyrosilicate composites: A first principles investigation of refractive index mismatch” at https://doi.org/10.1016/j.ceramint.2024.01.417