Molecular dynamics investigation on tilt grain boundary energies of beta-titanium and tungsten at high temperature

The grain boundary energies (GBEs) of symmetric tilt grain boundaries (STGBs) and asymmetric tilt grain boundaries (ATGBs) for W at 0 and 2400 K and β-Ti at 1300 K were calculated by means of Molecular static method and Molecular dynamic simulations to investigate the effects of high temperature and grain boundary (GB) planes on the GBE. Generally, the variation trends of GBEs functioned with tilt angle are similar in the three cases when the tilt axis is specified. It is of course that these similarities result from their similar GB microstructures in most cases. However, the variation trends of β-Ti at 1300 K are somewhat different from that of W at 2400 K for STGBs with <100> and <110> tilt axes. This difference mainly stems from the following two reasons: firstly, the GB microstructures of W at 2400 K and β-Ti at 1300 K are different for some STGBs; secondly, the atoms at STGB of β-Ti at 1300 K tend to evolve into the local ω- or α-like structures distributed at STGBs, which make the corresponding STGBs more stable, thereby decreasing the GBEs. Furthermore, a geometric parameter θ, an angle between misorientation axis and GB plane, was defined to explore the effects of GB planes on GBEs. It was found that the relationship between GBEs and sin(θ) can be described by some simple functions of sin(θ) for the GBs with definite lattice misorientation, which can well explain and predict the preferred GB planes for the GBs with specific lattice misorientation. Our calculations not only extend the investigation of GBs to higher temperature, but also deepen the understanding on the temperature contribution to the microstructure evolution at GBs and on the relationship between GBE and possible geometric parameters.

Extreme plastic deformation and subsequent Pb loss in shocked xenotime from the Vredefort Dome, South Africa

ABSTRACT Accessory mineral U-Pb geochronometers are crucial tools for constraining the timing of deformation in a wide range of geological settings. Despite the growing recognition that intragrain age variations within deformed minerals can spatially correlate to zones of microstructural damage, the causal mechanisms of Pb loss are not always evident. Here, we report the first U-Pb data for shock-deformed xenotime, from a detrital grain collected at the Vredefort impact structure in South Africa. Orientation mapping revealed multiple shock features, including pervasive planar deformation bands (PDBs) that accommodate up to 40° of lattice misorientation by &lt;100&gt;{010} slip, and also an ~50-µm-wide intragrain shear zone that contains {112} deformation twin lamellae in two orientations. Twenty-nine in situ secondary ion mass spectrometry (SIMS) U-Pb analyses from all microstructural domains yielded a well-defined discordia with upper-intercept age of 2953 ± 15 Ma (mean square of weighted deviates [MSWD] = 0.57, n = 29, 2σ), consistent with derivation from Kaapvaal craton bedrock. However, the 1754 ± 150 Ma lower concordia intercept age falls between the 2020 Ma Vredefort impact and ca. 1100 Ma Kibaran orogenesis and is not well explained by multiple Pb-loss episodes. The pattern and degree of Pb loss (discordance) correlate with increased [U] but do not correlate to microstructure (twin, PDB) or to crystallinity (band contrast) at the scale of SIMS analysis. Numerical modeling of the Pb-loss history using a concordia-discordia-comparison (CDC) test indicated that the lower concordia age is instead best explained by an alteration episode at ca. 1750 Ma, rather than a multiple Pb-loss history. In this example, the U-Pb system in deformed xenotime does not record a clear signature of impact age resetting; rather, the implied high dislocation density recorded by planar deformation bands and the presence of deformation twins facilitated subsequent Pb loss during a younger event that affected the Witwatersrand basin. Microstructural characterization of xenotime targeted for geochronology provides a new tool for recognizing evidence of deformation and can provide insight into complex age data from highly strained grains, and, as is the case in this study, elucidate previously unrecognized alteration events.

Insight into the microphysics of antigorite deformation from spherical nanoindentation

The mechanical behaviour of antigorite strongly influences the strength and deformation of the subduction interface. Although there is microstructural evidence elucidating the nature of brittle deformation at low pressures, there is often conflicting evidence regarding the potential for plastic deformation in the ductile regime at higher pressures. Here, we present a series of spherical nanoindentation experiments on aggregates of natural antigorite. These experiments effectively investigate the single-crystal mechanical behaviour because the volume of deformed material is significantly smaller than the grain size. Individual indents reveal elastic loading followed by yield and strain hardening. The magnitude of the yield stress is a function of crystal orientation, with lower values associated with indents parallel to the basal plane. Unloading paths reveal more strain recovery than expected for purely elastic unloading. The magnitude of inelastic strain recovery is highest for indents parallel to the basal plane. We also imposed indents with cyclical loading paths, and observed strain energy dissipation during unloading–loading cycles conducted up to a fixed maximum indentation load and depth. The magnitude of this dissipated strain energy was highest for indents parallel to the basal plane. Subsequent scanning electron microscopy revealed surface impressions accommodated by shear cracks and a general lack of dislocation-induced lattice misorientation. Based on these observations, we suggest that antigorite deformation at high pressures is dominated by sliding on shear cracks. We develop a microphysical model that is able to quantitatively explain Young’s modulus and dissipated strain energy data during cyclic loading experiments, based on either frictional or cohesive sliding of an array of cracks contained in the basal plane. This article is part of a discussion meeting issue ‘Serpentinite in the earth system’

Recent Developments in Material Microstructure: a Theory of Coarsening

ABSTRACTCellular networks are ubiquitous in nature. Most engineered materials are polycrystalline microstructures composed of a myriad of small grains separated by grain boundaries, thus comprising cellular networks. The recently discovered grain boundary character distribution (GBCD) is an empirical distribution of the relative length (in 2D) or area (in 3D) of interface with a given lattice misorientation and normal. During the coarsening, or growth, process, an initially random grain boundary arrangement reaches a steady state that is strongly correlated to the interfacial energy density. In simulation, if the given energy density depends only on lattice misorientation, then the steady state GBCD and the energy are related by a Boltzmann distribution. This is among the simplest non-random distributions, corresponding to independent trials with respect to the energy. Why does such simplicity emerge from such complexity? Here we describe an entropy based theory which suggests that the evolution of the GBCD satisfies a Fokker-Planck Equation, an equation whose stationary state is a Boltzmann distribution.

Sectioning of Individual Hematite Pseudocubes with Focused Ion Beam Enables Quantitative Structural Characterization at Nanometer Length Scales

A dual-beam focused ion beam microscope equipped with a nanomanipulator was used to fabricate slices from within individual hematite (α-Fe2O3) pseudocubes with selected orientations with respect to the original pseudocubes. Transmission electron microanalysis through selected area electron diffraction enabled assignment of each thin section to a particular zone of the hematite lattice. While the pseudocubes are composed of numerous crystallites, 25–50 nm in size, they are not simply polycrystalline particles. Electron diffraction of thin sections showed that while the pseudocubic hematite particles are composed of numerous coherent domains, the individual thin sections display a net crystallographic orientation to the underlying hematite lattice. Quantitative analysis of the lattice misorientation between coherent domains was calculated from the azimuthal spread of electron diffraction peaks and is consistent with a structure that contains small-angle grain boundaries. Based upon this analysis, we conclude that the pseudocubic hematite particles are mosaic crystals, composed of highly oriented coherent domains.