ICAMS / Interdisciplinary Centre for Advanced Materials Simulation


ICAMS Seminar by M. Sluiter


Dr. Marcel Sluiter
Faculty of Mechanical, Maritime and Materials Engineering
Delft University of Technology, The Netherlands

Finite Temperature Eff ects from 1st-Principles: Can it be kept simple?

Abstract: Density functional electronic structure methods have proven to be reliable tools for energy calculations at low temperatures for a wide range of materials. Although density functionals are rarely directly applicable to detailed properties such as bandgaps in semiconductors and insulators, nevertheless energies and energy derivatives are generally sufficiently accurate to address competition between crystal structures and their dominant structural defects. For metallic materials, with the exception of correlated systems such as certain actinides, lanthanides and their compounds, density functional methods have provided generally highly reliable energetics. The strong growth of density functional methods in the area of phase stability studies then is not surprising. In order to not only predict low temperature phase stability, but The current challenge is to extend the low temperature predictive capability to elevated temperatures, which are of great practical interest. While physicists have worked on theories for various excitations for some time, still there remain many areas where current tools are either completely lacking or are inadequate for application for multicomponent materials with complex crystalline structures. In the talk I will attempt to chart the current state-of-the-art for modeling finite temperature e ffects based on density functional approaches.

The seminar takes place at 4:00 p.m. in the ICAMS seminar room UHW 11/1102, Stiepeler Straße 129, 44801 Bochum.

For further information contact Bernhard Eidel, bernhard.eidel@rub.de.

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