Atomistic Simulations
Titanium aluminide: Electron localization function (ELF) computed with density functional theory (DFT) and molecular dynamics (MD) model of response to mechanical loading (A. Chandran, Hereon)
It is often helpful to look into the microcosm when developing new materials. This is because material properties depend on how the material’s atoms and molecules interact with each other on the smallest length scales. This interplay of atoms and molecules can by captured through computer simulations based on density functional theory and molecular dynamics. Our “Atomistic Simulations” team develops such models and uses them for the virtual development of new materials, manufacturing processes and systems.