A microstructural lattice model for strain oriented problems: A combined Monte Carlo finite element technique

A specialized, microstructural lattice model, termed MCFET for combined Monte Carlo Finite Element Technique, was developed which simulates microstructural evolution in material systems where modulated phases occur and the directionality of the modulation is influenced by internal and external stresses. In this approach, the microstructure is discretized onto a fine lattice. Each element in the lattice is labelled in accordance with its microstructural identity. Diffusion of material at elevated temperatures is simulated by allowing exchanges of neighboring elements if the exchange lowers the total energy of the system. A Monte Carlo approach is used to select the exchange site while the change in energy associated with stress fields is computed using a finite element technique. The MCFET analysis was validated by comparing this approach with a closed form, analytical method for stress assisted, shape changes of a single particle in an infinite matrix. Sample MCFET analytical for multiparticle problems were also run and in general the resulting microstructural changes associated with the application of an external stress are similar to that observed in Ni-Al-Cr alloys at elevated temperature

Grain-boundary grooving and agglomeration of alloy thin films with a slow-diffusing species

We present a general phase-field model for grain-boundary grooving and agglomeration of polycrystalline alloy thin films. In particular, we study the effects of slow-diffusing species on grooving rate. As the groove grows, the slow species becomes concentrated near the groove tip so that further grooving is limited by the rate at which it diffuses away from the tip. At early times the dominant diffusion path is along the boundary, while at late times it is parallel to the substrate. This change in path strongly affects the time-dependence of grain boundary grooving and increases the time to agglomeration. The present model provides a tool for agglomeration-resistant thin film alloy design. keywords: phase-field, thermal grooving, diffusion, kinetics, metal silicidesComment: 4 pages, 6 figure

Apparent hysteresis in a driven system with self-organized drag

Interaction between extended defects and impurities lies at the heart of many physical phenomena in materials science. Here we revisit the ubiquitous problem of the driven motion of an extended defect in a field of mobile impurities, which self-organize to cause drag on the defect. Under a wide range of external conditions (e.g. drive), the defect undergoes a transition from slow to fast motion. This transition is commonly hysteretic: the defect either moves slow or fast, depending on the initial condition. We explore such hysteresis via a kinetic Monte Carlo spin simulation combined with computational coarse-graining. Obtaining bifurcation diagrams (stable and unstable branches), we map behavior regimes in parameter space. Estimating fast-slow switching times, we determine whether a simulation or experiment will exhibit hysteresis depending on observation conditions. We believe our approach is applicable to quantifying hysteresis in a wide range of physical contexts.Comment: 11 pages (preprint format), 4 color figures in separate file

Monte Carlo simulation of phase separation during thin‐film codeposition

Copyright 1993 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The article originally appeared in Journal of Applied Physics 74, 1707 (1993) and may be found at http://jap.aip.org/resource/1/japiau/v74/i3/p1707_s1.The results of Monte Carlo simulation of phase separation during binary film coevaporation are presented for a range of deposition conditions. The model employed assumes that phase separation occurs through surface interdiffusion during deposition, while the bulk of the film remains frozen. Simulations were performed on A‐B alloy films having compositions of 10 and 50 vol % solute. For both film compositions, the lateral scale of the domains at the film surface evolves to a steady‐state size during deposition. A power‐law dependence of the steady‐state domain size on the inverse deposition rate is obtained. Simulation microstructures at 50 vol % compare favorably with those obtained in a previous experimental study of phase separation during coevaporation of Al‐Ge films of the same composition. Results of simulations performed at 10 vol % are compared with the predictions of a theoretical model based on the above assumptions. The power‐law exponent obtained from simulations at 10 vol % is different than that predicted by the theoretical model. The reasons for this difference are discussed.Peer Reviewedhttp://deepblue.lib.umich.edu/bitstream/2027.42/69953/2/JAPIAU-74-3-1707-1.pd

Phase-field model for grain boundary grooving in multi-component thin films

Polycrystalline thin films can be unstable with respect to island formation (agglomeration) through grooving where grain boundaries intersect the free surface and/or thin film-substrate interface. We develop a phase-field model to study the evolution of the phases, composition, microstructure and morphology of such thin films. The phase-field model is quite general, describing compounds and solid solution alloys with sufficient freedom to choose solubilities, grain boundary and interface energies, and heats of segregation to all interfaces. We present analytical results which describe the interface profiles, with and without segregation, and confirm them using numerical simulations. We demonstrate that the present model accurately reproduces the theoretical grain boundary groove angles both at and far from equilibrium. As an example, we apply the phase-field model to the special case of a Ni(Pt)Si (Ni/Pt silicide) thin film on an initially flat silicon substrate.Comment: 12 pages, 5 figures, submitted to Modelling Simulation Mater. Sci. En