Regensburg 2016 – wissenschaftliches Programm

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MM: Fachverband Metall- und Materialphysik

MM 24: Topical session: Caloric Effects in ferroic materials II - Methods and Applications

MM 24.3: Vortrag

Dienstag, 8. März 2016, 12:30–12:45, H53

Direct vs indirect Monte-Carlo methods for calculating the electrocaloric effect — •Constanze Kalcher, Alexander Stukowski, and Karsten Albe — FG Materialmodellierung, FB Materialwissenschaft, Technische Universität Darmstadt, Germany

Conventionally, the electrocaloric effect is determined indirectly by integrating Maxwell’s relation. However, a number of approximations are usually made during the process, such as assuming a constant heat capacity. In this contribution we want use a computer model to show to what extent these approximations affect the resulting adiabatic temperature change and how to eliminate possible error sources. Therefore we present three Monte-Carlo methods: (a) Metropolis, (b) Wang-Landau and (c) Creutz, that allow to calculate the adiabatic temperature change of the electrocaloric effect on a 2 dimensional 4-state Ising model. We show that both the direct and indirect approach lead to the same result, but for the indirect route great care has to be taken when performing the numerical integration over the pyroelectric coefficients and the entropy.