Temperature dependence of the structure and shear response of a Σ11 asymmetric tilt grain boundary in copper from molecular-dynamics

Abstract

We investigate the effect of temperature on the structure and shear response of a Σ11 asymmetric tilt grain boundary in a classical embedded-atom model of elemental copper using molecular dynamics simulations. As the temperature is increased the structure of the boundary disorders considerably, but with a boundary width that remains finite at the melting point. The disordering of the boundary structure becomes significant for homologous temperatures above 0.83 (1100 K). As temperature increases above this point the boundary width and roughness increases monotonically. Near the temperature where the boundary starts to disorder we observe a change in the temperature dependence of the ideal shear strength of the boundary, as well as the value of the coupling parameter β, defined as the ratio of the velocity of relative translation of the grains parallel to the boundary plane to that corresponding to the motion of the boundary normal to its plane.

Keywords:

• Grain boundary
• structure
• temperature effect
• shear response

Acknowledgments

This research was supported by the Office of Science, Office of Basic Energy Sciences, Materials Sciences and Engineering Division, of the US Department of Energy (DOE), under contract DE-FG02-06ER46282. Support from the DOE Computational Materials Science Network program is also gratefully acknowledged. This research also used resources of the National Energy Research Scientific Computing Center, which is supported by the Office of Science of the US Department of Energy under Contract No. DE-AC02-05CH11231.