ICAMS / Interdisciplinary Centre for Advanced Materials Simulation


Interactions of domain walls, point defects, and grain boundaries in ferroelectric perovskites

Date: 12.07.2010
Time: 4:00 p.m.
Place: UHW 11/1102

Christian Elsässer, Materialmodellierung, Fraunhofer-Institut für Werkstoffmechanik IWM, Freiburg, Germany

Ferroelectric ceramic materials with perovskite structure, such as Pb(Zr,Ti)O3 (PZT), which is widely used for e.g. mechanical actuators and sensors, or (K,Na)NbO3 (KNN), which is a promising lead-free substitute for PZT, have dense polycrystalline microstructures. The crystallites have complex domain structures, and they contain atomic dopants in order to optimize the functional performance. The topic of this lecture is an investigation of the fundamental behaviour of the ferroelectric polarisation at domain walls, grain boundaries, and point defects in pure or cation-doped PZT and KNN by means of both first-principles supercell calculations with density functional theory and classical atomistic simulations with rigid-ion and shell-model potentials.

The seminar takes place on Monday, 12th of July, at 4:00 p.m. in the ICAMS Seminar room UHW 11/1102, Stiepeler Straße 129.

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

Supporting information:

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