Seminars and Events

First-principles thermodynamics and kinetics of high temperature materials

Date/Time: 16.09.2014. 11:05 a.m.
Place: Ruhr-Universität Bochum, Bochum, Germany

Anton van der Ven, Materials Department, University of California Santa Barbara, Santa Barbara, USA

Predicting high temperature thermodynamic and kinetic properties of technologically important materials from first principles remains a major challenge. Most materials of practical interest are multi-component and exhibit varying degrees of long and short-range order. In addition to configurational disorder, anharmonic vibrational excitations can also be important in determining high temperature thermodynamic properties and must be accounted for in the description of a subset of structural phase transitions. The complexity of solid-state diffusion also increases with the number of components in the solid. Effective Hamiltonians parameterized from first principles allow for a systematic treatment of relevant excitations within statistical mechanical predictions of finite temperature thermodynamic, mechanical and kinetic properties of solids. In this talk I will illustrate this approach as applied to a variety ofo technologically important alloys.

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