Systematic coarse graining of the electronic structure for atomistic modelling of high-temperature materials
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.
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). http://dc.engconfintl.org/superalloys_ii/14