Berlin 2012 – scientific programme
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MM: Fachverband Metall- und Materialphysik
MM 17: Poster Session
MM 17.50: Poster
Monday, March 26, 2012, 17:00–19:00, Poster B
Heat capacity of aluminum nitride phases from ab initio calculations — •Steve Schmerler and Jens Kortus — TU Bergakademie Freiberg, Institut für Theoretische Physik, Leipziger Str. 23, 09599 Freiberg, Germany
The ability to calculate thermodynamical material properties on ab initio level is an important preliminary for the accurate prediction of phase diagrams.
We present results on the heat capacity of the wurtzite and rock-salt phases of aluminum nitride. The isochoric heat capacity CV is obtained from harmonic phonon calculations using density functional perturbation theory. In the quasi-harmonic approximation, the isobaric heat capacity Cp is then obtained from CV via the thermal expansion coefficient. Comparisons of volume expansion coefficients and Cp-values with experiment for the wurtzite phase show the accuracy of the method.
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