A modified version of the embedded atom method, which included angular forces, was used to develop potentials for this material. The potentials described the structural and elastic properties, and were in reasonable agreement with experiment. They were used to calculate the core structures, and resistance to glide, of 4 straight dislocations that were typically observed in the silicide. Unlike previous calculations involving simple crystal structures (such as face-centered cubic metals), it was necessary here to use molecular dynamics at high temperatures in order to obtain dislocation mobility. It was found that only one of the dislocations, a/2(111)(110), with a predominantly edge-like character exhibited any significant mobility under reasonable stresses. In one case, the dislocation dissociated into 7 partials at high shear strains and the response was asymmetrical with respect to the direction of the applied shear strain.

Dislocation Core Structures and Mobilities in MoSi2. M.I.Baskes, R.G.Hoagland: Acta Materialia, 2001, 49[13], 2357-64