Systematic coarse graining of the electronic structure for atomistic modelling of high-temperature materials

Conference Dates

July 17-21, 2016


Density Functional Theory (DFT) enables the accurate prediction of many properties of high-temperature materials, but it is often difficult to reach experimental length and time scales or to represent the chemical complexity of a Ni-based superalloy directly from DFT. In these cases simplified representations of the interatomic interaction are required that enable simulations on relevant length and time scales. In this talk I will discuss the derivation and application of simplified models of the interatomic interaction. Examples will be given for the diffusion of refractory elements in Ni- and Co-based alloys, the modelling of phase stability in TCP phases, mechanical properties of high-entropy alloys, transformation temperatures in shape memory alloys and the atomistic simulation of phase transformation kinetics.

This document is currently not available here.