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 Σ5 (310) [100] grain boundary structure for Mo has recently been confirmed in HREM measurements. The core structure, γ 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.
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April 1999
Technical Papers
Atomistic Simulations for Multiscale Modeling in bcc Metals
John A. Moriarty,
John A. Moriarty
Lawrence Livermore National Laboratory, University of California, Livermore, CA 94551
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Wei Xu,
Wei Xu
Lawrence Livermore National Laboratory, University of California, Livermore, CA 94551
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Per So¨derlind,
Per So¨derlind
Lawrence Livermore National Laboratory, University of California, Livermore, CA 94551
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James Belak,
James Belak
Lawrence Livermore National Laboratory, University of California, Livermore, CA 94551
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Lin H. Yang,
Lin H. Yang
Lawrence Livermore National Laboratory, University of California, Livermore, CA 94551
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Jing Zhu
Jing Zhu
Lawrence Livermore National Laboratory, University of California, Livermore, CA 94551
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John A. Moriarty
Lawrence Livermore National Laboratory, University of California, Livermore, CA 94551
Wei Xu
Lawrence Livermore National Laboratory, University of California, Livermore, CA 94551
Per So¨derlind
Lawrence Livermore National Laboratory, University of California, Livermore, CA 94551
James Belak
Lawrence Livermore National Laboratory, University of California, Livermore, CA 94551
Lin H. Yang
Lawrence Livermore National Laboratory, University of California, Livermore, CA 94551
Jing Zhu
Lawrence Livermore National Laboratory, University of California, Livermore, CA 94551
J. Eng. Mater. Technol. Apr 1999, 121(2): 120-125 (6 pages)
Published Online: April 1, 1999
Article history
Received:
October 4, 1998
Revised:
November 20, 1998
Online:
November 27, 2007
Citation
Moriarty, J. A., Xu, W., So¨derlind, P., Belak, J., Yang, L. H., and Zhu, J. (April 1, 1999). "Atomistic Simulations for Multiscale Modeling in bcc Metals." ASME. J. Eng. Mater. Technol. April 1999; 121(2): 120–125. https://doi.org/10.1115/1.2812355
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