Abstract
In this paper, a parametric three-dimensional (3D) phase-field study of the physical vapor deposition process of metal thin films was performed aiming at quantitative simulations. The effect of deposition rate and model parameters on the microstructure of deposited thin films was investigated based on more than 200 sets of 3D phase-field simulations, and a quantitative relationship between the deposition rate and model parameters was established. After that, the heat maps corresponding to the experimental atomic force microscopy images were plotted for characterization of the surface roughness. Different roughness parameters including the arithmetic average roughness (Ra), root mean square roughness (Rq), skewness (Rsk), and kurtosis (Rku), as well as the ratio of Rq to Ra were calculated and carefully analyzed. A quantitative relationship between the surface roughness and the deposition rate and model parameters was obtained. Moreover, the calculated Rq to Ra ratios for the thin films at the deposition rates of 0.22 and 1.0 nm s−1 agreed very well with the experimental data of the deposited Mo and Ti thin films. Finally, further discussion about the correlative behaviors between the surface roughness and the density was proposed for reasoning the shadowing effect as well as the formation of voids during the thin film production.
Highlights
Physical vapor deposition (PVD) is a well-known technology that is widely used for the deposition of various coatings including metal thin films, such as Mo and Cu thin films for microelectronic devices [1,2], Ti thin films for biomedical applications [3] and Zr thin films for nuclear industry [4], thermal barrier coatings for turbine engines [5,6,7], as well as wear and oxidation resistance coatings for machining tools [8,9]
The microstructures of the 3D simulations for thin films deposited with three different deposition rates (i.e., 0.39, 1.0, and 1.6 nm s−1 ) corresponding to the different gas–solid transition velocity and incident vapor rate at the deposition time of 10 min are displayed in Figure 1 for demonstration
Relationship between the surface roughness and the deposition rate is proven to be in accordance thin films was further investigated by conducting 3D phase-field simulations with larger domain
Summary
Physical vapor deposition (PVD) is a well-known technology that is widely used for the deposition of various coatings including metal thin films, such as Mo and Cu thin films for microelectronic devices [1,2], Ti thin films for biomedical applications [3] and Zr thin films for nuclear industry [4], thermal barrier coatings for turbine engines [5,6,7], as well as wear and oxidation resistance coatings for machining tools [8,9]. Simulations have been performed on some PVD coatings with a focus on the study of the fluid flow dynamics, temperature, pressure, the velocity of distribution of the species into the reactor, and others, which can help to design process conditions of the PVD processing, and optimize the coating. The microstructure evolution during the PVD process plays an important role in the properties of coatings [18,19,20,21,22,23]. It is necessary to perform quantitative descriptions of the microstructure evolution of coatings and establish the relationship between various process parameters and their microstructures during the PVD process in order to further design the coatings with higher quality
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