First-principles examination of the (1012) twin boundary in hcp metals

Journal Article · Sat Jan 01 00:00:00 EST 2005 · Philosophical Magazine

DOI:https://doi.org/10.1080/14786430412331315671· OSTI ID:932131

Morris, James R ^[1]; Ye, Y. Y. ^[2]; Yoo, Man ^[3]

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1. ORNL
2. Ames Laboratory and Iowa State University
3. Korea Advanced Institute of Science and Technology

We have performed total-energy electronic structure calculations to examine competing structures for the twin boundary, which can form under tensile stress along the c axis. The twin boundary structures are significantly different, most notably in their symmetry. These calculations show that, for all materials studied, the different structures have nearly the same energy, in agreement with calculations from empirical potentials. This result is surprising, given the difference in the structures, and the fact that previous first-principles calculations of the energies of compression twin boundaries have shown significant differences from empirical potentials.

• Research Organization: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
• Sponsoring Organization: USDOE Office of Science (SC)
• DOE Contract Number: DE-AC05-00OR22725
• OSTI ID: 932131
• Journal Information: Philosophical Magazine, Vol. 85, Issue 2-3
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
METALS
HCP LATTICES
ELECTRONIC STRUCTURE
SYMMETRY
TWINNING
GRAIN BOUNDARIES