First-principles Investigations of Structure of Interfaces in nc-TiN/a-BN Superhard Nanocomposite Films

doi:10.3969/j.issn.1000-1565.2010.02.008

Journal of Hebei University (Natural Science Edition) ›› 2010, Vol. 30 ›› Issue (2): 141-145.DOI: 10.3969/j.issn.1000-1565.2010.02.008

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First-principles Investigations of Structure of Interfaces in nc-TiN/a-BN Superhard Nanocomposite Films

NIU Jian-gang,WANG Bao-jun,DING Zhen-jun,WANG Cui-biao,TIAN Xiao

Online:2010-03-25 Published:2010-03-25

Abstract

Abstract: 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".

Key words: film physics, nitride, interfacial properties, first principles

CLC Number:

TB43

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.

References

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First-principles Investigations of Structure of Interfaces in nc-TiN/a-BN Superhard Nanocomposite Films

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