Welcome to the CMRL Website!

Computational Materials Research Lab

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.

Most Recent News

DFT diffusivity results by including phonon-phonon coupling effects for bcc Ti and bcc Zr.

New publication in Physical Review Materials

Our new article on understanding the effect of anharmonic lattice vibration on diffusion properties of the bcc phase of IVB metals is published in the Physical Review Materials! More articles on this topic…

Image alt text

New publication in Computer Physics Communications

A full description of the software tool for Piecewise Polynomial Potential Partitioning (P4) model has been published in Computer Physics Communications. The P4 model is a unique computational model for free energy calculation of…

image alt text

Ali attended ICME Summer School at the University of Michigan

Ali had been selected to attend the Integrated Computational Materials Education (ICME) summer school, sponsored by National Science Foundation (NSF) and University of Michigan at Ann Arbor. During the one-week course of this…