Journal
SURFACE & COATINGS TECHNOLOGY
Volume 326, Issue -, Pages 417-423Publisher
ELSEVIER SCIENCE SA
DOI: 10.1016/j.surfcoat.2016.11.068
Keywords
TaN/ReB2 multilayers; First-principle; Density functional theory; Interfacial structure; Interfacial energy; Interfacial electronic properties
Funding
- National Natural Science Foundation of China [51472180]
- High Technology Research and Development Program of China (863 Program) [2015AA034702]
- Joint Funds Project of Tianjin Natural Science Foundation of China [15JCQNJC42500]
Ask authors/readers for more resources
Interface structure of TaN/ReB2 multilayers was investigated using first-principles based on density functional theory (DFT). The hexagonal TaN and hexagonal ReB2 were chosen in this paper, and nine different interfaces of TaN(100)/ReB2(001) were chosen to calculate the interface energy, taking into account both N- and Ta-terminations. The interfacial electronic properties including charge density distribution, states of density (DOS) and Mulliken population were simulated to determine the nature of interface bonding. The results showed that B-N interface had the strongest bonding combined covalent bonding. The Re-N-2 interface was the most stable interface. Meanwhile, Mulliken population and number of electrons of interface were calculated to predict the mechanical properties of monolithic TaN and ReB2 coatings and TaN/ReB2 multilayers. (C) 2016 Elsevier B.V. All rights reserved.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available