Journal
PHILOSOPHICAL MAGAZINE LETTERS
Volume 91, Issue 12, Pages 731-740Publisher
TAYLOR & FRANCIS LTD
DOI: 10.1080/09500839.2011.615348
Keywords
shock compression; deformation twinning; atomistic simulations; niobium
Categories
Funding
- Los Alamos National Laboratory
- Center for Materials at Irradiation and Mechanical Extremes
- U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [2008LANL1026]
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Using density functional theory (DFT), we found that high pressures intrinsically favor twinning in niobium by reducing the thickness of a stable twin. Five empirical interatomic potentials for niobium were considered in molecular dynamics (MD) shock simulations. The results show that two potentials exhibit the experimentally observed twinning behavior. Comparing with DFT under high pressure, we found that these two potentials are capable of reproducing the generalized stacking fault (GSF) curve, but the others predict several artificial metastable states along the GSF curve resulting in an artificial structural transformation.
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