Monte Carlo simulations and experimental observations of templated grain growth in thin platinum films

Thermally induced nanoscale structural and morphological changes for atomic-layer-deposited Pt on SrTiO3(001)

“…This is because the initial Pt grain size and the initial degree of surface coverage are also primary factors in determining the epitaxial growth, as shown elsewhere. 41 Monte Carlo simulations show that high initial Pt coverages result in the growth of the epitaxial grain sizes and can eventually evolve to an epitaxial thin film, while low initial Pt coverage can only result in a final polycrystalline microstructure. 41 This is consistent with our observation.…”

“…41 Monte Carlo simulations show that high initial Pt coverages result in the growth of the epitaxial grain sizes and can eventually evolve to an epitaxial thin film, while low initial Pt coverage can only result in a final polycrystalline microstructure. 41 This is consistent with our observation. For coverages lower than 40 ML, some Pt epitaxial grains may form, but not sufficiently enough to form larger ordered nanocrystal domains above our $10 nm detectable limit.…”

Computational study of textured ferroelectric polycrystals: Texture development during templated grain growth

“…The Monte Carlo method has been used to simulate the TGG process during liquid phase sintering, 13 where the cells of a triangular lattice are initially assigned for two kinds of solids (i.e., oriented template and non-oriented matrix, both of which are of the same phase) and one liquid phase, and the effects of template content, size, aspect ratio, and liquid phase content on the grainoriented ceramic microstructure are simulated. Monte Carlo simulation has also been used to model microstructure evolution during TGG in thin film with epitaxial seed grains buried in a polycrystalline matrix, 14 where the voxels of a cubic lattice are assigned specific crystallographic orientations of the same phase, and the effects of seed grain size, seed number density, seed surface coverage, and matrix grain size on the final epitaxial film microstructure are simulated. In these Monte Carlo works, 13,14 the cell/voxel is of nanometer in size (e.g., 5 nm) so that the energy change of each event is of the same order of thermal energy k B T as required by statistical thermodynamics, which limits the simulated system size below a few micrometers.…”

“…Monte Carlo simulation has also been used to model microstructure evolution during TGG in thin film with epitaxial seed grains buried in a polycrystalline matrix, 14 where the voxels of a cubic lattice are assigned specific crystallographic orientations of the same phase, and the effects of seed grain size, seed number density, seed surface coverage, and matrix grain size on the final epitaxial film microstructure are simulated. In these Monte Carlo works, 13,14 the cell/voxel is of nanometer in size (e.g., 5 nm) so that the energy change of each event is of the same order of thermal energy k B T as required by statistical thermodynamics, which limits the simulated system size below a few micrometers. A simulation model similar to Monte Carlo has been developed using Cellular Automaton to investigate normal grain coarsening, 29 which, in principle, can also be used to simulate the TGG process.…”

“…To this end, phase field modeling is adopted to simulate the grain microstructure evolution during TGG processing and correlate the dielectric and piezoelectric properties of the polycrystals with their grain microstructure and texture. It is worth noting that, while other computational methods have been used to simulate the TGG process, 13,14 the phase field model is the method of choice for the research here. As a widely used mesoscale computational method, 15,16 phase field modeling can simulate grain microstructure evolution during TGG processing, domain evolution in ferroelectric polycrystals, and dielectric and piezoelectric properties as a function of grain microstructure, texture, and domain processes.…”