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Title:

First-principles quantum molecular calculations of structural and mechanical properties of TiN/SiNx heterostructures, and the achievable hardness of the nc-TiN/SiNx nanocomposites

Document type:
Zeitschriftenaufsatz
Author(s):
Ivashchenko, V.I.; Veprek, S.; Argon, A.S.; Turchi, P.E.A.; Gorb, L.; Hill, F.; Leszczynski, J.
Abstract:
TiN/SiNx heterostructures with one monolayer of the interfacial SiNx have been investigated in the framework of first-principles molecular dynamics calculations in the temperature range of 0 to 1400 K with subsequent static relaxation. The atomic configurations, thermal stability and stress–strain relations have been calculated. Among the heterostructures studied, only the TiN(111)/SiN/TiN(111) and TiN(111)/Si2N3/TiN(111) ones are thermally stable. Upon tensile load, decohesion occurs between th...     »
Keywords:
Achievable hardness
Journal title:
Thin Solid Films
Year:
2015
Journal volume:
578
Journal issue:
0
Pages contribution:
83 - 92
Fulltext / DOI:
doi:10.1016/j.tsf.2015.02.013
Print-ISSN:
0040-6090
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