Atomistic simulations for multiscale modeling in bcc metals
- Lawrence Livermore National Lab., CA (United States)
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 {Sigma}5 (310) [100] grain boundary structure for Mo has recently been confirmed in HREM measurements. The core structure, {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.
- Sponsoring Organization:
- USDOE, Washington, DC (United States)
- DOE Contract Number:
- W-7405-ENG-48
- OSTI ID:
- 345079
- Report Number(s):
- CONF-980902--
- Journal Information:
- Journal of Engineering Materials and Technology, Journal Name: Journal of Engineering Materials and Technology Journal Issue: 2 Vol. 121; ISSN 0094-4289; ISSN JEMTA8
- Country of Publication:
- United States
- Language:
- English
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