The author perform first-principles calculations based on density-functional theory to investigate the relative stability of 37 different theoretical interface structures in TiN/a-BN and TiN/a-BN/a-TiB_2 superhard nanocomposites. For nitrogen-rich conditions, the most favorable configuration is "top-top-BN", which involves B atoms purely nitrogen coordinated and tetrahedrally bonded. For nitrogen-poor conditions, the most favorable configuration is "TiB_2".
NIU Jian-gang
,
WANG Bao-jun
,
DING Zhen-jun
,
WANG Cui-biao
,
TIAN Xiao
. First-principles Investigations of Structure of Interfaces in nc-TiN/a-BN Superhard Nanocomposite Films[J]. Journal of Hebei University(Natural Science Edition), 2010
, 30(2)
: 141
-145
.
DOI: 10.3969/j.issn.1000-1565.2010.02.008
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