ICAMS / Interdisciplinary Centre for Advanced Materials Simulation


Temperature-dependent shear behaviour of different grain boundaries in aluminum: an MD study

Date: 03.04.2014
Place: DPG Spring Meeting 2014, Dresden, Germany

Xueyong Pang
Rebecca Janisch

We investigate the temperature-dependent mechanical shear behaviour of different tilt and twist grain boundaries in aluminium employing molecular dynamics and metadynamics simulation methods with embedded-atom method type potentials. The goal is to relate the mechanical properties of interfaces to the features of the grain boundaries gamma- respectively free energy surface, and thus to the grain boundary structure and misorientation. In the molecular dynamics simulations two different kinds of deformation modes were used to see the influence on the shear stress and the sliding mechanisms along different sliding directions, e.g. an easy-sliding and a general direction. Both molecular dynamics and metadynamics simulations were carried out at different temperatures to see the variation in energy barriers and shear strength as a function of temperature. The relation between structure and the obtained properties will be discussed in the presentation.

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