L. M. Hsiung, D. H. Lassila¹

CMES-Computer Modeling in Engineering & Sciences, Vol.3, No.2, pp. 185-191, 2002, DOI:10.3970/cmes.2002.003.185

Abstract Initial dislocation structures in as-annealed high-purity Mo single crystals, and deformation substructures of the crystals compressed at room temperature under different strain rates have been examined and studied in order to elucidate the physical mechanisms of dislocation multiplication and motion in the early stages of plastic deformation. The initial dislocation density was measured to be in a range of 10⁶ ~ 10⁷ cm⁻². More importantly numerous grown-in superjogs were observed along screw dislocation lines. After testing in compression, dislocation density (mainly screw dislocations) increased to 10⁷ ~ 10⁸ cm⁻². Besides, the formation of dislocation dipoles (debris) due to More >

R. Martinez¹, N. M. Ghoniem²

CMES-Computer Modeling in Engineering & Sciences, Vol.3, No.2, pp. 229-244, 2002, DOI:10.3970/cmes.2002.003.229

Abstract We focus here on the direct coupling of Dislocation Dynamics (DD) computer simulations with the Finite Element Method (FEM) to simulate plastic deformation of micro-scale structures, and investigate the influence of crystal surfaces on dislocation motion. A series of three-dimensional (3-d) DD simulations of BCC single crystals with a single shear loop in the (101)-[111] slip system are first presented. The purpose of these simulations is to explore the relationship between loop force distributions and the proximity of the loop to the crystal boundary. Traction boundary conditions on a single crystal model are satisfied through… More >

W. C. Liu, S. Q. Shi, C. H. Woo, Hanchen Huang¹

CMES-Computer Modeling in Engineering & Sciences, Vol.3, No.2, pp. 213-218, 2002, DOI:10.3970/cmes.2002.003.213

Abstract Using molecular dynamics method, we study the nucleation of dislocations and their subsequent propagation during the deposition of tungsten thin films under tension. Aiming to reveal the generic mechanisms of dislocation nucleation during the deposition of polycrystalline thin films, the case of tungsten on a substrate of the same material is considered. The substrate is under uniaxial tension along the [111] direction, with the thermodynamically favored (01^ˉˉ1) surface being horizontal. The simulation results indicate that the nucleation starts with a surface step, where a surface atom is pressed into the film along the [111^ˉˉ] More >

Karin Lin¹, D. C. Chrzan²

CMES-Computer Modeling in Engineering & Sciences, Vol.3, No.2, pp. 201-212, 2002, DOI:10.3970/cmes.2002.003.201

Abstract The 90° partial dislocation in Si is studied using a combination of Tersoff potentials and isotropic elasticity theory. Both periodic supercells and cylindrical cells are employed and the results compared. The dislocation core radius is extracted by fitting the results of atomic scale calculations to an expression for the elastic energy of the dislocation. The energy differences between two proposed reconstructions of the dislocation core are computed and found to depend systematically on the stress field imposed on the dislocation. It is suggested that hydrostatic stresses may introduce a core transformation. More >

E. Kuramoto, K. Ohsawa, T. Tsutsumi¹

CMES-Computer Modeling in Engineering & Sciences, Vol.3, No.2, pp. 193-200, 2002, DOI:10.3970/cmes.2002.003.193

Abstract In order to investigate the interaction of point defects with a dislocation, an interstitial cluster or a SFT (stacking fault tetrahedron), computer simulation has been carried out in model Fe and Ni crystals. The capture zone (the region where the interaction energy is larger than kT) was determined for various interactions. Calculated capture zone for T =500°C for SIAs (crowdion and dumbbell) around a straight edge dislocation is larger than that for a vacancy in both Fe and Ni. Capture zones for Ni are larger than those for Fe, suggesting that Ni (fcc) has a More >