Computer Simulation and High Resolution Electron Microscopy Study of the Σ=5 (210) [001] Symmetric Tilt Grain Boundary in Molybdenum

Abstract

We present the results of a parallel study of the atomic structure of the Σ = 5 (210) [001] symmetric tilt grain boundary in bcc Mo, by computer simulation and High Resolution Electron Microscopy (HREM). Excess energy values of different boundary configurations are obtained via a quasi-dynamic minimisation scheme while cohesion is described by a new n-body, central-force, phenomenological potential which satisfactorily reproduces static and dynamic properties of the bulk material. HREM observations and numerical modelling both show the symmetric configuration of the Σ = 5 (210) [001] symmetric tilt grain boundary (GB) to be of lowest energy.