First Principles Study of the Aluminum-Cubic Boron Nitride Interface |
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| Authors: | Newton Ooi Louis G. Hector Jr. James B. Adams Daniel Stanzione Jr. |
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| Affiliation: | a Center for Solid State Science, Arizona State University, Tempe, Arizona, USAb Materials and Processes Laboratory, General Motors Research and Development Center, Warren, Michigan, USAc Department of Chemical and Materials Engineering, Arizona State University, Tempe, Arizona, USAd Fulton High Performance Computing, Ira A. Fulton School of Engineering and Applied Sciences, Arizona State University, Tempe, Arizona, USA |
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| Abstract: | 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 ( Ws ) values were 2.25 J/m2 for Al(110)-c-BN(110) and 2.65 J/m2 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 Ws 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. |
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| Keywords: | Aluminum Cubic boron nitride Density functional Interface structure Simulation |
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