Simulation of Dislocation Configuration in Rare Gas Crystals

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  • Simulation of Dislocation Configuration

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A simulation has been made for a screw dislocation in argon and xenon model crystals with various sizes. The number of atom rows in the crystal was 360–1400, and the Lennard-Jones (12–6) interatomic potential truncated at the third neighbors was adopted. The ordinary relaxation method was used to obtain the stable configuration of atoms in the crystal. It was found that the dislocation split into two Shockley partials, and the configuration of the partials depended on the boundary condition of the crystal surface. A method of modified boundary condition was proposed to control the effect of the surface. The split dislocations were able to stably exist when their separation was in a definite range, which was well understood by considering the balance of three forces: the interaction force between partials, the force due to stacking fault, and the image force from the crystal surface. By taking the limiting value of the separation distance for the crystal of infinite size, the stacking fault energy was estimated to be 0.74±0.10 and 1.09±0.14 erg/cm2 for argon and xenon.

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