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First‐principles study of metal/nitride polar interfaces: Ti/TiN
Author(s) -
Liu L. M.,
Wang S. Q.,
Ye H. Q.
Publication year - 2003
Publication title -
surface and interface analysis
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.52
H-Index - 90
eISSN - 1096-9918
pISSN - 0142-2421
DOI - 10.1002/sia.1613
Subject(s) - tin , pseudopotential , materials science , covalent bond , interface (matter) , nitride , adhesion , electronic structure , yield (engineering) , metal , crystallography , chemical physics , nanotechnology , condensed matter physics , chemistry , computational chemistry , layer (electronics) , composite material , metallurgy , physics , organic chemistry , capillary number , capillary action
We have examined the optimal interface structure, ideal work of adhesion and bonding character of polar Ti(110)/TiN(111) interfaces by first‐principles density‐functional plane‐wave pseudopotential calculations. Both Ti‐ and N‐terminated interfaces, including six different interface structures, were calculated. The interface structure for each termination, continuing the TiN crystal structure across the interface, has the largest work of adhesion. Although both terminations yield substantial adhesion energies in the range 3–7 J m −2 , the N‐terminated interface is ∼4 J m −2 stronger than the Ti‐terminated interface. Analysis of the interfacial electronic structure shows that the Ti‐terminated interface is a mixed strong, metallic and weak covalent character, whereas the N‐terminated interface is a polar covalent bond similar to the Ti/TiC interface. Further study of the separation of the optimal interface shows that the cleavages will never fracture at the interface due to the strong bonding, which is consistent with the experimental results. Copyright © 2003 John Wiley & Sons, Ltd.