Accurate Atomistic Simulation Of Screw Dislocations And Other Defects In Bcc Tantalum

Accurate atomistic simulation of screw dislocations and other defects in bcc tantalum Authors: Yang, L. H.; Soderlind, Per; Moriarty, John Publication: Philisophical Magazine A, vol. 81, Issue 5, p.1355-1385 Publication Date: 05/2001 Origin:

T+F Bibliographic Code: 2001PMagA..81.1355H Abstract

The fundamental ato

f

mic-level prop

erties o

(a/2)<111> screw dislocations and

other defe122222 milion cts in bcc Ta have been simulated by means of new quantum-based multi-ion interatomic potentials derived from the model generalized pseudopotential theory (MGPT). The potentials have been validated in detail using a combination of experimental data and abinitio electronic structure calculations on ideal shear strength, vacancy and self-interstitial formation and migration energies, grain-boundary atomic structure and generalized stackingfault energy (gamma) surfaces. Robust and accurate two- and three-dimensional Green's function (GF) techniques have been used to relax dynamically the boundary forces during the dislocation simulations. The GF techniques have been implemented in combination with a spatial domain decomposition strategy, resulting in a parallel MGPT atomistic simulation code that increases computational performance by two orders of magnitude. Our dislocation simulations predict a degenerate core structure with threefold symmetry for Ta, but one that is nearly isotropic and only weakly polarized at ambient pressure. The degenerate nature of the core structure leads to possible antiphase defects (APDs) on the dislocation line as well as multiple possible dislocation kinks and kinkpairs. The APD and kinkenergetics are elaborated in detailin the low-stress limit. In this limit, the calculated stress-dependent activation enthalpy for the lowest-energy kink pair agrees well with that currently used in mesoscale dislocation dynamics simulations to model the temperature-dependent single crystal yield stress. In the high-stress limit, the calculated Peierls stress displays a strong orientation dependence under pure shear and uniaxial loading conditions, with an antitwinning-twinning ratio of 2.29 for pure shear {211}-<111> loading. -------------------------------------------------------------------------------Bibtex entry for this abstract Preferred format for this abstract (see Preferences) Toggle Highlighting --------------------------------------------------------------------------------

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