ICAMS / Interdisciplinary Centre for Advanced Materials Simulation


Insight on thermophysical properties and thermodynamic modeling from DFT calculations

Date: 03.12.2014
Place: Université Claude Bernard Lyon 1, Villeurbanne, France

Mauro Palumbo

Several first-principles approaches for the computation of different properties of materials will be presented. These techniques are mostly based on density functional theory (DFT) and fundamental theories and can include the effect of vibrational, electronic and magnetic excitations. Recent progress in the field and the availability of greater computational power have made it possible to obtain many materials properties from calculations, within a consistent approach and with an accuracy which is comparable to experimental techniques in several cases. In the high temperature regime, however, calculations require the evaluation of anharmonic and other effects which are still challenging and time consuming. Furthermore, some intrinsic limitations in DFT, which currently limit the accuracy of the calculations for some properties, still need to be addressed. By coupling first-principles results with established thermodynamic models, it is possible to extend the results to complex multicomponent systems.

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