Towards Material Modelling within Continuum-Atomistics

Synopsis: With the burgeoning computing power available, multiscale modelling and simulation has these days become increasingly capable of capturing the details of physical processes on differ-ent scales. The mechanical behavior of solids is oftentimes the result of interaction between mul-tiple spatial and temporal scales at different levels and hence it is a typical phenomena of interest exhibiting multiscale characteristic. At the most basic level, properties of solids can be attributed to atomic interactions and crystal structure that can be described on nano scale. Mechanical prop-erties at the macro scale are modeled using continuum mechanics for which we mention stresses and strains. Continuum models, however they offer an efficient way of studying material prop-erties they are not accurate enough and lack microstructural information behind the microscopic mechanics that cause the material to behave in a way it does. Atomistic models are concerned with phenomenon at the level of lattice thereby allowing investigation of detailed crystalline and defect structures, and yet the length scales of interest are inevitably far beyond the reach of full atom-istic computation and is prohibitively expensive. This makes it necessary the need for multiscale models. The bottom line and a possible avenue to this end is, coupling different length scales, th