Title
Systematic coarse graining of the electronic structure for atomistic modelling of high-temperature materials
Conference Dates
July 17-21, 2016
Abstract
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.
Recommended Citation
Ralf Drautz, "Systematic coarse graining of the electronic structure for atomistic modelling of high-temperature materials" in "Beyond Nickel-Based Superalloys II", Chair: Dr Howard J. Stone, University of Cambridge, United Kingdom Co-Chairs: Prof Bernard P. Bewlay, General Electric Global Research, USA Prof Lesley A. Cornish, University of the Witwatersrand, South Africa Eds, ECI Symposium Series, (2016). https://dc.engconfintl.org/superalloys_ii/14