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 mic-level prop erties o

f (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 ab-
initio 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.
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