Quantitative and Transferable Computational Models for Study and Design of Advanced Materials

Mohsen Asle Zaeem, Ph.D., FASME

Associate Professor of Mechanical Engineering

Fryrear Endowed Chair for Innovation and Excellence

Director of Computational Materials & Mechanics Laboratory

Abstract: Predicting and controlling the process-structure-property relations in materials play important roles in study and design of advanced materials. With the recent progress in supercomputing, computational modeling and numerical simulations have become commanding modules in designing of new generation of high-performance and smart materials in a faster pace. In this talk, different transferrable computational models, integrating the density functional theory, molecular dynamics and phase-field approaches, will be presented to quantitatively simulate the nano and microstructures and determine the properties of different material systems. Computational examples will include study of: 1) electronic structures and properties of 2D materials for sensing and energy storage applications, 2) nano/microstructure evolution during solidification/crystallization of metals and alloys, and 3) structure-property relations in shape memory functional oxides and alloys for applications in thermo-electro-mechanical actuators.