Development of Innovative Algorithm for Nanomechanics and its Applications to the Characterization of Materials

Abstract

Understanding major mechanisms affecting material strength such as grain size, grain orientation and dislocation mechanism from atomistic viewpoint can empower scientists and engineers with the capability to produce vastly strengthened materials. Computational studies can offer the possibility of carrying out simulations of material properties at both larger length scales and longer times than direct atomistic calculations. The study has conducted theoretical modeling and experimental testing to investigate nanoscale mechanisms related to material strength and interfacial performance. Various computational algorithms in nanomechanics including energy minimization, molecular dynamics and hybrid approaches that mix atomistic and continuum methods to bridge the length and time scales have been used to thoroughly study the deformation and strengthening mechanisms. Our study has also performed experiments including depth-sensing indentation technique andin-situpico-indentation to characterize the nanomechanisms related to material strength and tribological performance. In this project, we have developed the innovative mutil-scale algorithms in the area of nanomechanics. These approaches were used to studies the defect effect on the mechanical properties of thin film, mechanical properties of nanotubes, and tribological phenomena at nanoscale interfaces.