ICAMS / Interdisciplinary Centre for Advanced Materials Simulation


Deformation mechanisms of grain boundaries in Al and TiAl from atomistic simulations

Date: 06.03.2016
Place: DPG Spring Meeting, Regensburg, Germany

Rebecca Janisch

Interfaces in metallic micro- and nano-structures play a role during plastic deformation in many respects. Besides accommodating part of the plastic strain by means of grain boundary sliding and migration they can act as sources, sinks, or barriers for dislocations, as well as as crack nucleation sites. These processes are not independent, and often several of them occur at the same time. To isolate the intrinsic deformation mechanisms of grain boundaries we have carried out molecular statics and molecular dynamics simulations of bi-crystal shear at different interfaces in Al and TiAl. Four distinct mechanisms could be identified, namely rigid grain sliding, grain boundary migration, coupled sliding and migration, and dislocation nucleation and emission. Depending on the loading direction different mechanisms can occur at one and the same grain boundary, i.e. there is a pronounced anisotropy in the interfacial shear behaviour. This anisotropy is suggested as the explanation for seemingly contradicting experimental results on the role of grain boundary sliding during creep of lamellar TiAl alloys. By varying the geometry and chemistry of the interfaces we could relate the observed mechanisms to structural features of the grain boundaries as well as to physical properties of the material. The influence of external factors such as strain and temperature will be discussed in the presentation.

« back