Atomistic simulations for multiscale modeling in bcc metal
- LLNL
Quantum-based atomistic simulations are being used to study fundamental deformation and defect properties relevant to the multiscale modeling of plasticity in bcc metals at both ambient and extreme conditions. Ab initio electronic-structure calculations on the elastic and ideal-strength properties of Ta and Mo help constrain and validate many-body interatomic potentials used to study grain boundaries and dislocations. The predicted C(capital Sigma)5 (310)[100] grain boundary structure for Mo has recently been confirmed in HREM measurements. The core structure, (small gamma) surfaces, Peierls stress, and kink-pair formation energies associated with the motion of a/2(111) screw dislocations in Ta and Mo have also been calculated. Dislocation mobility and dislocation junction formation and breaking are currently under investigation.
- Research Organization:
- Lawrence Livermore National Lab., CA (US)
- Sponsoring Organization:
- USDOE Office of Defense Programs (DP) (US)
- DOE Contract Number:
- W-7405-ENG-48
- OSTI ID:
- 2539
- Report Number(s):
- UCRL-JC-132068; DP0101031; DP0101031
- Country of Publication:
- United States
- Language:
- English
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