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

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