A Parametric Three-Dimensional Phase-Field Study of the Physical Vapor Deposition Process of Metal Thin Films Aiming at Quantitative Simulations

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.

Multiscale Simulation of Microstructure Evolution during Preparation and Service Processes of Physical Vapor Deposited c-TiAlN Coatings

“…Generally, multiple experimental methods are necessary to completely comprehend the evolution of the microstructure of coatings during preparation and service, as the microstructure features are dynamic and polymorphic. [7][8][9][10][11][12] on TiAlN coatings and simulation studies on TiAlN coatings during the preparation [13][14][15][16][17] and service process [18][19][20][21] Numerical simulation is advantageous for capturing dynamic evolution results and even vivid three-dimensional visualizations. Stewart et al [16] devised a phase-field model to simulate the changes in the microstructure of polycrystalline thin films throughout the preparation process.…”

Ni coarsening in Ni-yttria stabilized zirconia electrodes: Three-dimensional quantitative phase-field simulations supported by ex-situ ptychographic nano-tomography

“…In recent years, the phase-field method, as a powerful tool to simulate the microstructure evolution in different materials processes [19][20][21][22][23][24][25][26], has been employed to simulate the Ni coarsening process in Ni-YSZ electrodes [27][28][29][30][31][32]. In most of the previous studies [27][28][29][30][31], the free energy functional was constructed based on the Ginzburg-Landau equation, and the derivation of the evolution equation follows the conventional Cahn-Hilliard equation for conserved fields.…”

“…Consequently, the major objective of this paper is to perform a quantitative 3D simulation of Ni coarsening in Ni-YSZ electrodes using the multi-phase-field (MPF) model coupled with reliable thermophysical parameters and key experimental validation. Firstly, the MPF model developed by Steinbach and his colleague [20,36,37] is chosen here due to two facts: (i) that the MPF model has been widely used in multi-component and multi-phase systems during various materials preparation/service processes [24,38,39], and is quite suitable for simulation of the microstructure evolution in the present three-phase system; and (ii) with the MPF model, there is no need to define additional boundary conditions for the phase boundary. Secondly, the microstructures of the Ni-YSZ electrode in the pristine state (i.e.…”

Vapor‐Phase Growth Strategies of Fabricating Organic Crystals for Optoelectronic Applications

“…The vapor-phase method has attracted a lot of attention in recent years due to its efficient preparation of high-quality organic crystals. It can precisely conduct the process of purifying the substance, [1,2] growing various crystals, [3][4][5] and depositing thin films with organic [6][7][8][9][10][11] and inorganic [12][13][14][15][16][17] materials. Different from the solvent evaporation method, which is one of the most common crystal growth means, the vapor phase method allows for more direct control of the deposition rate as well as the sequence to obtain higher quality crystals.…”