First-principles and molecular dynamics studies of twin boundaries in hcp zirconium
- Ames Lab., IA (United States)
- Oak Ridge National Lab., TN (United States)
We use a combination of molecular dynamics (MD) and first-principles techniques to study the structure and energies of twin boundaries in hcp zirconium. The empirical many-body potential of Zr is used to test the stability of various possible twin structures, but the final relaxed positions are accurately determined using fully self-consistent ab initio energy and Hellman-Feynman force calculations. This combination of techniques is powerful, as it provides a stringent test of our empirical potential, while producing reliable results for Zr that do not depend upon any empirical parameters. This paper summarizes our work to date on the compression twins, which demonstrates the importance of supporting empirical modeling with more accurate calculations. We also present new results on the empirical modeling of the tension twins of Zr.
- Research Organization:
- Oak Ridge National Lab., TN (United States)
- Sponsoring Organization:
- USDOE, Washington, DC (United States)
- DOE Contract Number:
- AC05-84OR21400; W-7405-ENG-82
- OSTI ID:
- 10139781
- Report Number(s):
- CONF-931009-24; ON: DE94009452
- Resource Relation:
- Conference: Fall meeting of the Minerals, Metals and Materials Society: physical metallurgy and materials,Pittsburgh, PA (United States),17-21 Oct 1993; Other Information: PBD: [1993]
- Country of Publication:
- United States
- Language:
- English
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