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Title:

First-principles study of TiN/SiC/TiN interfaces in superhard nanocomposites

Author(s):
Ivashchenko, V. I.; VEPREK, S.; Turchi, P. E. A.; Shevchenko, V. I.
Abstract:
Heterostructures with one monolayer of interfacial SiC inserted between several B1(NaCl)-TiN (001) and (111) slabs are investigated in the temperature range of 0-1400 K using first-principles quantum molecular dynamics (QMD) calculations. The temperature-dependent QMD calculations in combination with subsequent variable-cell structural relaxation reveal that the TiN(001)/B1-SiC/TiN(001) interface exists as a pseudomorphic B1-SiC layer at temperatures between 0 and 600 K. After heating to 900-140...     »
Journal title:
PHYSICAL REVIEW B
Year:
2012
Journal volume:
86
Journal issue:
1
Fulltext / DOI:
doi:10.1103/PhysRevB.86.014110
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