EFFECTS OF THE STM TIP ON ADSORBATE IMAGE

Scanning tunnelling microscopy provides atomic scale information about surface topography and electronic structure. However, the way the tip affects the STM image cannot always be neglected. We present a theoretical study of the effect of the non-uniform electric field of the tip on STM image of adsorbed molecules using Bardeen's approach. Self-consistent geometry optimization and wave-function calculations have been carried out within the CNDO approximation in a cluster model. Our results indicate significant effects. Thus for adsorbed CO on metal, the molecules reorient because of the tip, and the image is changed qualitatively as well as quantitatively. This may explain the lack of observation of CO at low coverage by STM. Our results also suggest the STM might be used for molecular modification

Classical Mobility of Highly Mobile Crystal Defects

International audienc

First-principles calculation of the elastic dipole tensor of a point defect: Application to hydrogen in α-zirconium

The elastic dipole tensor is a fundamental quantity relating the elastic field and atomic structure of a point defect. We review three methods in the literature to calculate the dipole tensor and apply them to hydrogen in α -zirconium using density functional theory (DFT). The results are compared with the dipole tensor deduced from earlier experimental measurements of the λ tensor for hydrogen in α -zirconium. There are significant errors with all three methods. We show that calculation of the λ tensor, in combination with experimentally measured elastic constants and lattice parameters, yields dipole tensor components that differ from experimental values by only 10%–20%. There is evidence to suggest that current state-of-the-art DFT calculations underestimate bonding between hydrogen and α -zirconium

The challenges of hydrogen and metals

The Royal Society Scientific Discussion Meeting ‘The challenges of hydrogen and metals’ was held in Carlton House Terrace, London, UK, on 16–18 January 2017. This is the introductory article to the discussion meeting issue which includes contributed papers and seven discussion papers. Here, we introduce the motivation to hold the Meeting and give a brief overview of the contents. We conclude with acknowledgements. This article is part of the themed issue ‘The challenges of hydrogen and metals’

Elastodynamic image forces on dislocations.

The elastodynamic image forces on edge and screw dislocations in the presence of a planar-free surface are derived. The explicit form of the elastodynamic fields of an injected, quiescent screw dislocation are also derived. The resulting image forces are affected by retardation effects: the dislocations experience no image force for a period of time defined by the arrival and reflection at the free surface of the dislocation fields. For the case of injected, stationary dislocations, it is shown that the elastodynamic image force tends asymptotically to the elastotatic prediction. For the case of injected, moving dislocations, it is shown that the elastodynamic image force on both the edge and the screw dislocations is magnified by inertial effects, and becomes increasingly divergent with time; this additional effect, missing in the elastostatic description, is shown to be substantial even for slow moving dislocations. Finally, it is shown that the elastodynamic image force of an edge dislocation moving towards the surface at the Rayleigh wave speed becomes repulsive, rather than attractive; this is suggestive of instabilities at the core of the dislocation, and likely resonances with the free surface.EPSRC via the EPSRC Doctoral Prize Fellowship progra

A dynamic discrete dislocation plasticity method for the simulation of plastic relaxation under shock loading

In this article, it is demonstrated that current methods of modelling plasticity as the collective motion of discrete dislocations, such as two-dimensional discrete dislocation plasticity (DDP), are unsuitable for the simulation of very high strain rate processes (106 s-1 or more) such as plastic relaxation during shock loading. Current DDP models treat dislocations quasi-statically, ignoring the time-dependent nature of the elastic fields of dislocations. It is shown that this assumption introduces unphysical artefacts into the system when simulating plasticity resulting from shock loading. This deficiency can be overcome only by formulating a fully time-dependent elastodynamic description of the elastic fields of discrete dislocations. Building on the work of Markenscoff & Clifton, the fundamental time-dependent solutions for the injection and non-uniform motion of straight edge dislocations are presented. The numerical implementation of these solutions for a single moving dislocation and for two annihilating dislocations in an infinite plane are presented. The application of these solutions in a two-dimensional model of timedependent plasticity during shock loading is outlined here and will be presented in detail elsewhere. © 2013 The Author(s) Published by the Royal Society. All rights reserved

The injection of a screw dislocation into a crystal: Atomistics vs. continuum elastodynamics

EPSR