Intrinsic Wetting Behavior and Microscopic Mechanisms of Al/TiN Interface

SUN Shiyang; QIAN Yuanjin; HUANG Shengbao; XU Pingping; REN Yuan; TAN Xin; ZHANG Wenxing

doi:10.16490/j.cnki.issn.1001-3660.2025.18.012

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Surface Technology ›› 2025, Vol. 54 ›› Issue (18) : 119-129. DOI: 10.16490/j.cnki.issn.1001-3660.2025.18.012

Surface Functionalization

Intrinsic Wetting Behavior and Microscopic Mechanisms of Al/TiN Interface

SUN Shiyang^*, QIAN Yuanjin, HUANG Shengbao, XU Pingping, REN Yuan, TAN Xin, ZHANG Wenxing

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Abstract

Due to the high oxidation tendency of Al and the high difficulty and complexity of experimental operations, there are significant discrepancies and differences in understanding the intrinsic wetting behavior of Al and ceramics in the engineering field. To reveal the intrinsic characteristics and microscopic mechanisms of the interfacial wetting behavior in the non-reactive Al/TiN system, and elucidate the synergistic effect of temperature and interfacial atomic arrangement on wettability, this study systematically reveals the intrinsic characteristics and microscopic mechanisms of the interfacial wetting behavior of the non-reactive Al/TiN system based on first-principles molecular dynamics (AIMD) simulation method, with a focus on clarifying the synergistic effect of temperature and interfacial atomic arrangement on wettability. A slab model of the Al(100)/TiN(100) interface with a lattice match of 5% (5 layers of TiN substrate + 7 layers of Al, totaling 902 atoms) is constructed and kinetic simulations are performed with the QUICKSTEP module of the CP2K software package. Relaxation is carried out for 10 ps within the temperature range of 700-1 000 K with the canonical ensemble (NVT), combined with mean square displacement (MSD), radial distribution function (RDF), and shape image analysis methods to quantify the diffusion behavior of interfacial atoms and the evolution of contact angles. Software OVITO and VMD are used to analyze the diffusion heterogeneity of the interfacial layered structures (Al_INT, Al_MID, Al_SURF) and compare the wettability differences between the disordered interface model and the epitaxially grown interface. The research results show that as the temperature increases, the RMSD slope value of the TiN substrate gradually increases (700 K: 1.0 Å → 1 000 K: 1.4 Å), while maintaining a stable crystalline structure. The RMSD slope value of the Al liquid at the interface also gradually increases (700 K: 4.8 Å → 1 000 K: 6.8 Å), indicating that the increase in temperature leads to more vigorous vibrations of TiN substrate atoms and significantly enhances the diffusion rate of liquid Al atoms at the interface. The MSD curves show an increasing trend in slope, reflecting a significant improvement in the self-diffusion coefficient D (700 K: 3.68×10^-5 cm²/s → 1 000 K: 8.02×10^-5 cm²/s). This trend indicates that the increase in temperature effectively enhances the mobility of Al atoms, thereby accelerating the atomic diffusion kinetics. The first peak of the g(r) curve, representing the distance between nearest neighbors, gradually decreases from g(r)_max = 20.68 to 16.52, reflecting a reduction in the effective number of neighboring atoms; simultaneously, the peak width gradually expands, indicating that the increased temperature enlarges the range of atomic movement, leading to a more dispersed relative position between atoms. The increase in temperature significantly reduces the contact angle of liquid Al (700 K: 83.44°→1 000 K: 61.63°), which is attributed to the decrease in surface atomic density (2 375.16 → 2 088.72 kg/m³) and the increase in self-diffusion coefficient (3.40×10^-5 → 21.82×10^-5 cm²/s). The interface Al_INT atoms maintain an epitaxial arrangement conforming to the TiN lattice (D = 0.09×10^-5 cm²/s), while Al_SURF atoms exhibit high diffusion activities, dominating the droplet spreading kinetics. The regular epitaxial growth arrangement formed by Al atoms at the TiN interface is a key factor leading to the smaller contact angle of the Al/TiN interface. The disordered arrangement of atoms at the interface can greatly increase the atomic diffusion activation energy, thereby hindering the spreading of liquid Al on the TiN surface; The disordered interface (with only 7% atomic disturbance) causes a sharp increase in the contact angle to 120°, confirming that the ordered arrangement of interfacial atoms is crucial for intrinsic wettability. Ordered arrangement reduces diffusion activation energy, facilitating the migration of liquid Al along the substrate. The wettability of the non-reactive Al/TiN system is jointly regulated by the arrangement of interfacial atomic layers and the surface atomic density. Temperature weakens the interatomic bonding force through thermal disturbance, reduces surface tension, and enhances diffusion capacity; interfacial disordering suppresses spreading by increasing migration barriers. This study provides an atomic-scale theoretical basis for the interfacial design of metal-ceramic composites.

Key words

wetting behavior / interfacial arrangement / surface density / Al/TiN / diffusivity / AIMD

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SUN Shiyang, QIAN Yuanjin, HUANG Shengbao, XU Pingping, REN Yuan, TAN Xin, ZHANG Wenxing. Intrinsic Wetting Behavior and Microscopic Mechanisms of Al/TiN Interface[J]. Surface Technology. 2025, 54(18): 119-129 https://doi.org/10.16490/j.cnki.issn.1001-3660.2025.18.012

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Funding

National Nature Science Foundation of China (52162033); Natural Science Foundation of Inner mongolia, China (2024LHMS05035); Basic Scientific Research Projects of Universities Directly Affiliated with the Inner Mongolia Autonomous Region, China (2024QNJS043)