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“Ab initio Thermodynamics and Structure-Property Relationships”

Axel van de Walle, Caltech

Wednesday, April 06, 2011 at 3:30 p.m.
(Refreshments at 3:00 pm)
327 McVey Hall


Although traditional ab initio methods excel at calculating physical properties of a given atomic arrangement, proper modeling of the thermodynamic properties of solid-state alloys at finite temperature demands a sampling of the large number of states visited in thermal equilibrium, a task that is computationally intractable via a brute-force approach. This talk describes how this impasse can be resolved through a combination of automated computational techniques that are able to efficiently model the coupling between configurational disorder, lattice vibrations and electronic excitations within a unified framework. The implementation of these methods in the Alloy Theoretic Automated Toolkit (ATAT) will be described through a variety of examples in a range of ceramic and metallic systems (with applications to both bulk and interfacial thermodynamics).