Atomistic Simulations for Multiscale Modeling in bcc Metals

[+] Author and Article Information
John A. Moriarty, Wei Xu, Per Söderlind, James Belak, Lin H. Yang, Jing Zhu

Lawrence Livermore National Laboratory, University of California, Livermore, CA 94551

J. Eng. Mater. Technol 121(2), 120-125 (Apr 01, 1999) (6 pages) doi:10.1115/1.2812355 History: Received October 04, 1998; Revised November 20, 1998; Online November 27, 2007


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.

Copyright © 1999 by The American Society of Mechanical Engineers
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