Influence of AlN(0001) Surface Reconstructions on the Wettability of an Al/AlN System: A First-Principle Study

Abstract

A successful application of a hot dip coating process that coats aluminum (Al) on aluminum nitride (AlN) ceramics, revealed that Al had a perfect wettability to the ceramics under specific circumstances, which was different from previous reports. In order to elucidate the mechanism that controlled the supernormal wetting phenomenon during the dip coating, a first-principle calculation of an Al(111)/AlN(0001) interface, based on the density functional theory (DFT), was employed. The wettability of the Al melt on the AlN(0001) surface, as well as the effect that the surface reconstruction of AlN and the oxygen adsorption had on Al for the adhesion and the wettability of the Al/AlN system, were studied. The results revealed that a LCM (laterally contracted monolayer) reconstruction could improve the adhesion and wettability of the system. Oxygen adsorption on the free surface of Al decreased the contact angle, because the adsorption reduced of the surface tension of Al. A prefect wetting was obtained only after some of the oxygen atoms adsorbed on the free surface of Al. The supernormal wetting phenomenon came from the surface reconstruction of the AlN and the adsorption of oxygen atoms on the Al melt surface.

Molecular Dynamics Study of an Amorphous Polyethylene/Silica Interface with Shear Tests

“…Organic-inorganic interface exists in many material systems that can be found broadly in natural and synthetic materials, such as polyethylene/silica (PE/S) interfaces that are found in composites [ 1 ]. Based on prior experimental and numerical research on interfacial properties of bonded systems [ 2 , 3 , 4 , 5 , 6 , 7 , 8 ], it is known that the structural and mechanical integrity of the interface is highly affected by the physical and chemical interactions between the interface and the surrounding region at the microscale. Hence, a clearer knowledge of the PE/S interfacial properties is important.…”

Atomic Ordering at the Interfaces Between Liquid Aluminum and Polar AlN{0 0 0 1} Substrates

“…orientational relations between AlN and solid Al, AlN{0 0 0 1}/a-Al{1 1 1} for cast samples. [4,23] Theoretical efforts have been made on its bulk and the surfaces of AlN [13,16,24,25] and interfaces between AlN and solid metals including aluminum. [25][26][27][28][29] Recently, theoretical efforts have also been made on understanding of liquid-metal/solid-substrate interfaces.…”

“…[4,23] Theoretical efforts have been made on its bulk and the surfaces of AlN [13,16,24,25] and interfaces between AlN and solid metals including aluminum. [25][26][27][28][29] Recently, theoretical efforts have also been made on understanding of liquid-metal/solid-substrate interfaces. [30][31][32][33][34][35][36] Semi-empirical atomistic molecular dynamics simulation approaches were employed for investigation of liquid-metal/solid-metal interfaces, [30][31][32] impacts of lattice misfit on atomic ordering of liquid near the solid substrates [7,31] and effects of the surface roughness of substrates on atomic ordering at the liquid-metal/solid-metal interfaces.…”

Microstructural Characterization and Formation Mechanism of Nitrided Layers on Aluminum Substrates by Thermal Plasma Nitriding

“…∆p is the additional pressure, γ is the surface tension of Al melt, which is 1.1 J/m 2 [20], and r is the curvature radius of the melt surface, which can be estimated by the curvature radius of lamellae. In the lamella region, the curvature radiuses of different lamellae are measured.…”