Computational Studies of Defect-Mediated Phenomena in Nanomaterials

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The focus of the proposed research program is to reveal the fundamental mechanisms underlying behaviors of nanomaterials and enable targeted engineering of nanomaterials for various industrial applications, through computational modeling. Nanomaterials have attracted enormous, and growing, research interests because they exhibit many fascinating properties that are fundamentally different from their macroscopic counterparts. One core challenge preventing the full utilization of these properties in the modern technology is that they are very susceptible to defects in nanomaterials. In this particular Discovery Grant the goal is to examine the atomistic origin of defects, and clarify their role in structure-property relationships of nanomaterials. To meet this goal, a multi-scale computational framework will be employed. The multi-scale framework involves simulations using different methodologies, including molecular dynamics, density functional theory, discrete dislocation and kinetics Monte Carlo, to capture physical processes at different scales so as to bestow a comprehensive picture of defect-mediated phenomena in nanomaterials. These simulations will be further augmented by micromechanics based modeling to evaluate and develop predictive constitutive laws. The current research is expected to deliver a rich variety of simulation tools and theoretical models, which can be widely applied to provide generic engineering strategies towards precise control and manipulation of defects in nanomaterials.