Journal
PHILOSOPHICAL MAGAZINE
Volume 94, Issue 5, Pages 464-475Publisher
TAYLOR & FRANCIS LTD
DOI: 10.1080/14786435.2013.856525
Keywords
DFT; ceramic; generalized stacking fault energy; slip; bonding
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Funding
- US Department of Energy, Office of Science, Office of Basic Energy Sciences
- Los Alamos National Laboratory (LANL) Directed Research and Development Program
- US Department of Energy [DE-AC52-06NA25396]
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In this paper, the generalized stacking fault (GSF) energies in different slip planes of TiN and MgO are calculated using highly reliable first-principles density functional theory (DFT) calculations. During DFT calculations, the issue of different ways to calculate the GSF energetics in ceramic materials containing more than one element was addressed and applied. For < 110 >/{111} slip, a splitting of saddle point in TiN was observed. For < 112 >/{111} slip, a stable stacking fault at a(0)/3 < 112 > displacement was formed in TiN. For synchroshear mechanism where the slip was accompanied by a cooperative motion of the interfacial nitrogen atoms within the slip plane, a second stable stacking fault was formed at a(0)/6 < 112 > displacement. The energy barrier for the shuffling of nitrogen atoms from one state to another is calculated to be 0.70eV per atom. In contrast, such features are absent in MgO. These differences highlight the influence of complex bonding nature (mixed covalent, ionic, and metallic bondings) of TiN, which is substantially different than that in MgO (simple ionic bonding) on GSF shapes.
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