Dresden 2014 – scientific programme

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MM: Fachverband Metall- und Materialphysik

MM 25: Topical Session: Thermodynamics at the nano scale II - Thermodynamics

MM 25.2: Talk

Tuesday, April 1, 2014, 12:15–12:30, BAR 205

Ab initio study of AlN: thermodynamic properties, phase diagram and high temperature rock salt to wurtzite phase transition — •Steve Schmerler and Jens Kortus — TU Bergakademie Freiberg, Institut für Theoretische Physik, Leipziger Str. 23, 09599 Freiberg, Germany

We review our recent work [1] on AlN regarding the wurtzite – rock salt phase boundary calculated within the quasiharmonic approximation by using density functional perturbation theory. We discuss exchange-correlation functional effects on the phase boundary and other thermodynamic properties. Additionally, we present ab initio molecular dynamics results regarding a temperature-driven rock salt to wurtzite backward phase transition and propose a detailed transition mechanism.

We would like to thank the DFG for financial support within the DFG Priority Program 1236: Strukturen und Eigenschaften von Kristallen bei extrem hohen Drücken und Temperaturen

[1] M. Schwarz, M. Antlauf, S. Schmerler, K. Keller, T. Schlothauer, J. Kortus, G. Heide and E. Kroke, High Pressure Res. (2013), dx.doi.org/10.1080/08957959.2013.857020