Atomistic Simulations as Part of an Integrated Computational Environment for Structural Design

Abstract

Atomistic simulations add a new and fundamental dimension to structural design by integrating development, optimization, and life-time predictions of materials with the well established macroscopic simulations based on classical theories. This integration has now become possible due to the availability of advanced computational approaches and atomistic simulation software environments such as MedeA ® combined with ready access to massive compute power. The current capabilities will be illustrated by specific examples including the quantitative prediction of structural and elastic properties as a function of temperature for materials ranging from metallic alloys to thermoset polymers; the precipitation of new phases either for precipitation hardening or as undesired phenomenon leading to embrittlement, for example in Ni-Cr alloys; the effect of alloying elements and impurities on microstructures due to modifications in the strength of grain boundaries; the stress-strain behavior of amorphous boron; the bonding strength of interfaces; and the prediction of transport coefficients including diffusion and thermal conductivity. This contribution will conclude with an analysis of the issues related to the integration of these quantitative atomistic capabilities in the structural design process and it will outline a path forward.