The research objective of this project is establishing hierarchical computational nanomechanics of heterogeneous materials where interfaces assume a prominent role in their mechanical behaviors. Atoms in the vicinity of an interface experience a different environment from their bulk counterpart, which is quantified by macroscopic thermodynamic excess variables such as interface energy and interface stress. In particular, interface elastic constants are of special importance to extending continuum micromechanics theory to the nano-regime because, for any particular interface, the associated non-classical constitutive equations come into practical use only when those interface-specific parameters are available. In this project, values of interface elastic modulus tensors will precisely be determined, and the results will be applied to problems of scientific significance. This goal will be achieved through a novel approach that spans from density-functional ab intio calculations, to large-scale atomistic calculations, and to continuum finite element modeling, in conjunction with effective scale-transcending theories.
The proposed research is expected to inspire experimental measurements of fundamental interface materials properties and further promote multidisciplinary research for mechanically controlling electronic, magnetic, structural, and optical properties of heterogeneous materials and devices over the wide spectrum of technology. Research outcomes will be blended into undergraduate and graduate curricula at the University of Wyoming which is the only four-year college in the State of Wyoming. In addition, outreach efforts will contribute to exposing geographically underrepresented K-12 students of Wyoming to motivating experiences of science and technology as well as college awareness.
