Alexander S. Côté

A seismologically consistent compositional model of Earth"s core

Significance It is well known that Earth’s core is made primarily of iron, alloyed with ∼5% nickel and some lighter elements, such as carbon, oxygen, silicon, or sulfur. The amount as well as the chemistry of the light elements is poorly known and still a matter of considerable debate. In this paper we calculate the seismic signature of iron-rich light-element alloys and compare them to the seismic properties of Earth’s core. We find that oxygen is required as a major light element in the core, whereas silicon, sulfur, and carbon are not required. We also find that silicon concentration in the core cannot be higher than 4.5%, and sulfur concentration cannot be higher than 2.4%. Earth’s core is less dense than iron, and therefore it must contain “light elements,” such as S, Si, O, or C. We use ab initio molecular dynamics to calculate the density and bulk sound velocity in liquid metal alloys at the pressure and temperature conditions of Earths outer core. We compare the velocity and density for any composition in the (Fe–Ni, C, O, Si, S) system to radial seismological models and find a range of compositional models that fit the seismological data. We find no oxygen-free composition that fits the seismological data, and therefore our results indicate that oxygen is always required in the outer core. An oxygen-rich core is a strong indication of high-pressure and high-temperature conditions of core differentiation in a deep magma ocean with an FeO concentration (oxygen fugacity) higher than that of the present-day mantle.

Strain-relief by single dislocation loops in calcite crystals grown on self-assembled monolayers

Most of our knowledge of dislocation-mediated stress relaxation during epitaxial crystal growth comes from the study of inorganic heterostructures. Here we use Bragg coherent diffraction imaging to investigate a contrasting system, the epitaxial growth of calcite (CaCO3) crystals on organic self-assembled monolayers, where these are widely used as a model for biomineralization processes. The calcite crystals are imaged to simultaneously visualize the crystal morphology and internal strain fields. Our data reveal that each crystal possesses a single dislocation loop that occupies a common position in every crystal. The loops exhibit entirely different geometries to misfit dislocations generated in conventional epitaxial thin films and are suggested to form in response to the stress field, arising from interfacial defects and the nanoscale roughness of the substrate. This work provides unique insight into how self-assembled monolayers control the growth of inorganic crystals and demonstrates important differences as compared with inorganic substrates.

Correlation between Anisotropy and Lattice Distortions in Single Crystal Calcite Nanowires Grown in Confinement

Growing nanostructures in confinement allows for the control of their shape, size and structure, as required in many technological applications. We investigated the crystal structure and morphology of calcite nanowires, precipitated in the pores of track-etch membranes, by employing transmission electron microscopy and selected area electron diffraction (SAED). The data showed that the nanowires show no preferred growth orientation and that the crystallographic orientation rotated along the length of the nanowire, with lattice rotation angles of several degrees per micrometer. Finite element calculations indicated that the rotation is caused by the anisotropic crystallographic nature of the calcite mineral, the nanoscale diameter of the wires and the confined space provided by the membrane pore. This phenomenon should also be observed in other single crystal nanowires made from anisotropic materials, which could offer the potential of generating nanostructures with tailored optical, electronic and mechanical properties.

Reactive molecular dynamics: an effective tool for modelling the sol-gel synthesis of bioglasses

Unlike melt-derived bioactive glasses, obtaining realistic models of sol–gel glasses represents a significant challenge for current simulation methods, due to the need to accurately reproduce the dynamical evolution in an aqueous solution starting from the precursors. Here we discuss the advantages of using reactive molecular dynamics in this context, by reviewing recent studies where the approach has been applied to examine the initial transformation of realistic precursor solutions. Moreover, we discuss additional results illustrating the gradual formation of clusters and rings in the presence of calcium, which corroborate our recent analysis and further highlight the importance of reactive molecular dynamics for guiding future computational studies of sol–gel biomedical glasses.