Atomistic Model Calculation of Stress-Induced Domain Wall Instability in PbTiO3 Using Shell Model

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概要

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• While ferroelectric perovskites are promising materials for various applications, stress-induced change in microscopic structure is believed to be a major culprit of functional deterioration. In this study, we investigate stress-induced motion of the 90° domain wall (DW) in PbTiO<SUB>3</SUB> by shell model atomistic model calculation. Firstly, we examine the validity of the shell model potential for deformation problems. We find a good agreement with an <I>ab initio</I> study in critical shear stress for DW motion at 0 K. Secondly, we consider the effect of simulation cell size to find significant effect on shear modulus and the critical shear stress of DW motion, which may indicate that DW has a long-range interaction due to induced electric field.

著者

• KUBO Atsushi

  Institute for Study of the Earths Interior, Okayama University

• UMENO Yoshitaka

  Institute of Industrial Science, The University of Tokyo

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