First Principles Study of the Aluminum-Cubic Boron Nitride Interface

• Published in: The Journal of adhesion Vol. 82; no. 8; pp. 779 - 803
• Main Authors: Ooi, Newton, Hector, Louis G., Adams, James B., Stanzione, Daniel
• Format: Journal Article
• Language: English
• Published: Basingstoke Taylor & Francis Group 01.08.2006; Taylor and Francis
• Subjects: Aluminum; Condensed matter: structure, mechanical and thermal properties; Cubic boron nitride; Density functional; Exact sciences and technology; Interface structure; Mechanical and acoustical properties; adhesion; Physics; Simulation; Solid surfaces and solid-solid interfaces; Surfaces and interfaces; thin films and whiskers (structure and nonelectronic properties); Aluminum; Boron nitrides; Theoretical study; Cubic shape; Aluminium; Solid-solid interfaces; Adhesion; Non oxide ceramics; Cubic boron nitride; Interface structure; Interface properties; Density functional; Simulation; Density functional method; Modelling
• ISSN: 0021-8464; 1563-518X; 1545-5823
• DOI: 10.1080/00218460600822716

A plane wave density functional methodology, with the local density approximation for the elemental constituents, was used to investigate the structure, bonding, and adhesion of atomic-scale interfaces between aluminum and cubic-boron nitride (c-BN). Two fully periodic interfaces, Al(110)-c-BN(110) and Al(001)-c-BN(110), were constructed for this purpose. Interfacial bonding, examined with contours of the charge density difference and electron localization function, was found to be stronger between Al-N pairs than Al-B pairs. The computed work of separation ( W s  ) values were 2.25 J/m 2 for Al(110)-c-BN(110) and 2.65 J/m 2 for Al(001)-c-BN(110). The higher adhesion in the latter interface is attributed to a higher planar density of interfacial Al atoms. The computed W s values were compared with values from first principles calculations on other aluminum-ceramic interfaces. The possibility of adhesive transfer during tensile debonding was qualitatively investigated.