Multiphysics approaches for modeling nanostructural evolution during physical vapor deposition of phase-separating alloy films

Density Functional Theory-Fed Phase Field Model for Semiconductor Nanostructures: The Case of Self-Induced Core–Shell InAlN Nanorods

“…PFM simulations of InAlN NR growth were performed using a discretized deposition flux that incorporates at least one layer of noisy unseparated layer on the film’s surface. This technique is very similar to the one adopted in our previously reported model that is able to replicate realistic nanostructures in immiscible alloy films. − A two-dimensional simulation of NR evolution starting from the nanostructured seed is shown in Figure .…”

“…Self-organization in phase-separating binary and ternary metallic alloy films has been extensively investigated using the PFMs, wherein several known variants with lateral (LCM), vertical concentration modulations (VCM), and also random concentration modulations (RCM) were simulated and compared to transmission electron microscopy (TEM)-characterized films synthesized by physical vapor deposition (PVD) . These models have also been employed to predict the processing conditions under which novel hierarchical variants could be synthesized in binary , and ternary alloy films. More recent extensions of the PFM are able to simulate the formations of hillocks and narrow channels on a film’s surface. , …”

Phase-field modeling of nanostructural evolution in physical vapor deposited phase-separating ternary alloy films

“…Previous simulations of nanostructural evolution in elastically homogenous binary immiscible films have shown that a large eigenstrain associated with the elastic misfit energy, slows down the kinetics of phase separation, causing a net increase in deposition rates at which distinct nanostructures can self-assemble. On the contrary, elastic inhomogeneity can selectively penalize the formation of interfaces during phase separation depending on the anisotropy of elastic modulus, especially at low deposition rates [44]. However, the role of misfit strains in the context of ternary films was not considered, which is worth analyzing [32,37,44].…”

“…On the contrary, elastic inhomogeneity can selectively penalize the formation of interfaces during phase separation depending on the anisotropy of elastic modulus, especially at low deposition rates [44]. However, the role of misfit strains in the context of ternary films was not considered, which is worth analyzing [32,37,44]. Finally, the film surface in the present study was assumed to be flat to limit the influence of surface irregularities on nanostructural evolution.…”