KMC, capillarity driven growth and thermal expansivity of 2d lattices

January 26, 2011

[1] Kinetic study of phase transformation in a highly concentrated Fe–Cr alloy: Monte Carlo simulation versus experiments

Pareige et al

An atomic scale analysis of phase separation in a thermally aged Fe–25 at.% Cr alloy at 500 °C using 3-D atom probe (3DAP) and atomistic kinetic Monte Carlo (AKMC) simulation is presented. Treatment of the simulation data with the Lifshitz–Slyozov–Wagner and Huse laws shows that, whereas diffusion along the interfaces and through the bulk both occur at early stages, diffusion through the matrix quickly controls the growth of domains whereas the structure is still interconnected. Comparison of AKMC results with experimental ones showed that AKMC simulation in the two-band model approximation on a rigid lattice is able to reproduce the behaviour of the concentration field and of the width of the domains observed with 3DAP. This comparison also strongly support that, in real Fe–Cr alloys, as well as in simulated systems, diffusion is predominantly through the bulk and controls the growth of domains, while the structure is still interconnected.

[2] Capillarity-driven migration of a thin Ge wedge in contact with a bicrystalline Au film

Radetic et al

We have investigated the retraction of a single-crystalline Ge wedge in epitaxial contact with a bicrystalline Au film using in situ electron microscopy. The rate of retraction was close to that predicted for capillarity-driven surface diffusion, following kinetics proportional to tn, with n = 0.22–0.35, but crystal anisotropy caused migration to be significantly faster along left angle bracket1 0 0right-pointing angle bracket directions than along left angle bracket1 1 0right-pointing angle bracket. The bicrystalline Au substrate was not inert, but underwent abnormal grain growth in the area swept by the receding Ge wedge. Cross-sections made from plan-view transmission electron microscopy samples revealed that this was related to ridge formation during the retraction process. In situ observations of the process in an inclined orientation showed direct evidence of substrate grain boundaries being dragged by the receding Ge wedge. The results can be understood in the framework of capillarity models for isotropic solid-state wedges and reactive wetting in high-temperature liquid–solid experiments.

[3] Near-zero thermal expansivity 2-D lattice structures: Performance in terms of mass and mechanical properties

Palumbo et al

The coefficient of thermal expansivity (CTE), α, of a 2-D dual-material lattice and the effects of varying the constituent materials and geometry were explored in a parametric study. The lattices had geometries similar to those found in lightweight structures in many transport applications including aerospace and spacecraft. The aim was to determine how to reduce the CTE of such structures to near zero, by using two constituent materials with contrasting CTEs, without incurring penalties in terms of other elastic and failure properties, mass and manufacturability. The results are scale independent and so generic to all such lattices. Lattice CTE was primarily driven by the geometry of the lattice and the mismatch in the constituent’s CTE and elastic moduli, with zero CTE attainable if (i) the relative lengths of internal members a and b were in the range of 1.4–1.6, and (ii) the contrast between αb and αa was at least 4. Large negative CTEs could be obtained easily if in addition the ratio of moduli Eb and Ea was more than 10. It was shown that pairings of commonly used materials, in lattices with commonly used geometries, can give near-zero and negative CTEs. It was shown that this dual-material mechanism effectively exchanges distortion for internal stress. With carefully chosen material pairings there were either small or no penalties for the reduced CTE in terms of other key mechanical performance indices, e.g. premature failure. Two lattices were manufactured, one monolithic and one dual-material (grade 2 titanium and aluminium 6082). Their thermal expansivity was measured and found to match closely the analytical model’s prediction.


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