ICAMS / Interdisciplinary Centre for Advanced Materials Simulation


Modelling and understanding the strength of grain boundaries based on ab initio results

Date: 19.02.2014
Time: 16:40
Place: TMS Annual Meeting and Exhibition, San Diego, USA

Rebecca Janisch
Xueyong Pang
Arshad Tahir
Alexander Hartmaier

Mechanical properties of interfaces determine the strength and deformability of real microstructures. Thus key quantities like interface energy, work of separation, and theoretical strength are important input parameters for mesoscale-simulations of deformation and fracture. These parameters can be predicted quantitatively for different interface geometries and chemistries by ab-initio density functional theory calculations. In our work we try to reduce this multidimensional parameter space by identifying correlations between the different mechanical properties of grain boundaries, such as between interface energy and the theoretical strength of the interface, or between the shear strength and the tensile strength of grain boundaries. While being unsuccessful with respect to the first point, we could indeed find a correlation between tensile and shear strength, which will be discussed against the background of existing grain boundary models. Furthermore, our results display a unique scaling behavior, and exhibit trends with grain boundary chemistry.

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