The goal of this project is to develop multiscale theoretical models of biocompatible metallic nanomaterials and apply them for the analysis, design and optimization of the materials. Two groups of titanium based nanomaterials are considered (while the methods developed should be applicable to other metallic materials as well): nanostructured commercially pure titanium and shape memory NiTi alloy. The multiscale model of nanostructured titanium (nTi) includes atomistic molecular dynamics (MD) discrete dislocation dynamic model (DDD) of the nucleation, interaction and movement of dislocations, crystal plasticity models mechanical behavior of Ti nano-grains, coupled texture and substructure evolution model for severe plastic deformation of polycrystalline Ti, micromechanical analysis of the grain sizes and microstructures on the mechanical properties. The atomistic and micromechechanical modeling of martensitic transformation (or reorientation) lattice strain of NiTi alloys is carried out. The biocompatibility of these two groups of materials (MD modeling of the interactions between metallic nanoparticles and biological molecules) is studied theoretically. The theoretical studies and recommendations are validated experimentally and in practice.
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