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Atomically chemically graded Ti/TiN interface
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DOI：10.1016/j.apsusc.2022.153637.png)
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Abstract
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Interface by definition is two-dimensional (2-D) as it separates 2 phases with an abrupt change in structure and chemistry across the interface. The interface between a metal and its nitride is expected to be atomically sharp, as chemical gradation would require the creation of N vacancies in nitrides and N interstitials in metal. Contrary to this belief, using first-principles density functional theory (DFT), we establish that the chemically graded Ti/TiN interface is thermodynamically preferred over the sharp interface. DFT calculated N vacancy formation energy in TiN is 2.4 eV, and N interstitial in Ti is -3.8 eV. Thus, diffusion of N from TiN to Ti by the formation of N vacancy in TiN and N interstitial in Ti would reduce the internal energy of the Ti-TiN heterostructure. Diffusion of N is thermodynamically favorable till ~23% of N has diffused from TiN to Ti, resulting in an atomically chemically graded interface, which we refer to as a 3-D interface. We show gradual variation in lattice parameters and mechanical properties across the Ti/TiN interface. This opens a new way to control properties of metal/ceramic heterostructures, in line with the already established advantage of gradation at interfaces in micrometer length scale.
Keywords:
Metal/ceramic interface
Mechanical properties
Density functional theory
Journal
IF:
6.9
Papers:
6.2W
Citations:
19.4W
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