Multiscale modeling of dislocation processes in BCC tantalum: bridging atomistic and mesoscale simulations
Plastic deformation in bcc metals at low temperatures and high-strain rates is controlled by the motion of a/2<111> screw dislocations, and understanding the fundamental atomistic processes of this motion is essential to develop predictive multiscale models of crystal plasticity. The multiscale modeling approach presented here for bcc Ta is based on information passing, where results of simulations at the atomic scale are used in simulations of plastic deformation at mesoscopic length scales via dislocation dynamics (DD). The relevant core properties of a/2<111> screw dislocations in Ta have been obtained using quantum-based interatomic potentials derived from model generalized pseudopotential theory and an ab-initio data base together with an accurate Green's-function simulation method that implements flexible boundary conditions. In particular, the stress-dependent activation enthalpy for the lowest-energy kink-pair mechanism has been calculated and fitted to a revealing analytic form. This is the critical quantity determining dislocation mobility in the DD simulations, and the present activation enthalpy is found to be in good agreement with the previous empirical form used to explain the temperature dependence of the yield stress.
- Research Organization:
- Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
- Sponsoring Organization:
- US Department of Energy (US)
- DOE Contract Number:
- W-7405-ENG-48
- OSTI ID:
- 15005763
- Report Number(s):
- UCRL-JC-139517; TRN: US0305661
- Resource Relation:
- Journal Volume: 653; Conference: Materials Research Society Fall 2000 Meeting Conference Proceedings, Boston, MA (US), 11/27/2000--12/01/2000; Other Information: PBD: 9 Jan 2001
- Country of Publication:
- United States
- Language:
- English
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