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Metals are important structural materials for transport and the built environment. Low carbon steels can fail through strain localisation due to the role of interstitial solute atoms (such as carbon and nitrogen) interacting with mobile…
We explore ground-state entanglement properties of helium atom confined at the center of an impenetrable spherical cavity of varying radius by using explicitly correlated Hylleraas-type basis set. Results for the dependencies of the von…
Interfacial polar molecules feature a strongly anisotropic response to applied electric field, favoring dipole orientations parallel to the interface. In water, in particular, this effect combines with generic orientational preferences…
The shape of metal nanoparticles embedded in dielectric matrices influences the optical properties of the composite material. Swift heavy ion irradiation can induce a controllable shape transformation in gold and other metals embedded in…
Linear defects such as dislocations and disclinations in ordered materials attract foreign particles since they replace strong elastic distortions at the defect cores. In this work, we explore the behavior of isotropic droplets nucleating…
One of the main degradation mechanisms of the zirconium alloys used in nuclear reactors is hydrogen embrittlement and hydride formation. The formation of zirconium hydrides is accompanied by a transformation strain, the effects of which on…
The contact mechanics of individual, very small particles with other particles and walls is studied using a nanoindenter setup that allows normal and lateral displacement control and measurement of the respective forces. The sliding,…
In this work we develop an ab initio informed rate theory model to track the spatial and temporal evolution of implanted ions (Cr+) in Fe and Fe-14%Cr during high dose irradiation. We focus on the influence of the specimen surface, the…
Copper and hydrogen are among the most common elements that are widely used in industrial and fundamental research applications. Copper surfaces are often exposed to hydrogen in the form of charged ions. The hydrogen ions can accelerate…
Hyperelastic material characterization is crucial for understanding the behavior of soft materials -- such as tissues, rubbers, hydrogels, and polymers -- under quasi-static loading before failure. Traditional methods typically rely on…
A toy model of two dimensional nanoindentation in finite crystals is proposed. The crystal is described by periodized discrete elasticity whereas the indenter is a rigid strain field of triangular shape representing a hard knife-like…
We present experimental results and numerical Finite Element analysis to describe surface swelling due to the creation of buried graphite-like inclusions in diamond substrates subjected to MeV ion implantation. Numerical predictions are…
Defect engineering in two-dimensional (2D) materials is essential for advancing applications such as gas sensing, single-atom catalysis, and guided nanoparticle self-assembly, enabling the creation of materials with tailored…
Pinning and depinning of drops on an inclined heterogeneous substrate is studied as a function of the inclination and heterogeneity amplitude. Two types of heterogeneity are considered: a hydrophobic defect that blocks the droplet in front,…
We present an extensive study on the effect of substrate orientation, strain, stoichiometry and defects on spin ice physics in Ho$_2$Ti$_2$O$_7$ thin films grown onto yttria-stabilized-zirconia substrates. We find that growth in different…
Strain can affect the morphology of a crystal surface, and cause modifications of its reconstruction even when weak, as in the case of mechanical bending. We carried out calculations of strain-dependent surface free energy and direct…
Self-organized monocrystalline Au nanoparticles with potential applications in plasmonics are grown in a SrTiO$_3$ matrix by a novel two-step deposition process. The crystalline preferred orientation of these Au nanoparticles is…
We determine the effective behavior of a class of composites in finite-strain crystal plasticity, based on a variational model for materials made of fine parallel layers of two types. While one component is completely rigid in the sense…
The objective of this work is to deconvolute the interaction of slip, twinning, and notch on the deformation response of an austenitic manganese (Hadfield) steel using detailed finite element simulations. The simulations employ a…
Atomic-size spin defects in solids are unique quantum systems. Most applications require nanometer positioning accuracy, which is typically achieved by low energy ion implantation. So far, a drawback of this technique is the significant…