THE EFFECT OF THE STM TIP ON SI(100) RECONSTRUCTED SURFACES

We present a theoretical study of the effects of the STM tip on the geometry of Si(100) reconstructed surfaces. The energy barrier to switching between different reconstructions is also discussed. We use a molecular dynamics method and self-consistent forces to simulate the time-dependent behaviour of the surface atoms. The molecular orbital calculations are performed at the CNDO level using a cluster model. Our results indicate significant differences for positively and negatively biased tips. The thermally induced rocking of surface dimers is inhibited by the application of a positive bias to the tip and it is promoted by a negative bias. These bias-dependent effects may offer a plausible explanation for the bias dependence of STM images of this surface

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

Molecular model for HNBR with tunable cross-link density

We introduce a chemically-inspired, all-atom model of HNBR and assess its perfor- mance by computing the mass density and glass transition temperature as a function of cross-link density in the structure. Our HNBR structures are created by a procedure that mimics the real process used to produce HNBR, i.e., saturation of the carbon- carbon double bonds in NBR, either by hydrogenation or by cross-linking. The atomic interactions are described by the all-atom “Optimized Potentials for Liquid Simula- tions" (OPLS-AA). In this paper we: first assess the use of OPLS-AA in our models, especially using NBR bulk properties, and second evaluate the validity of the proposed model for HNBR by investigating mass density and glass transition as a function of the tunable cross-link density. Experimental densities are reproduced within 3% for both elastomers, and qualitatively correct trends in the glass transition temperature as a function of the monomer composition and cross-link density are obtained

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

Classical Mobility of Highly Mobile Crystal Defects

International audienc

The five-dimensional parameter space of grain boundaries

To specify a grain boundary at a macroscopic length scale requires the specification of five degrees of freedom. We use a specification in which three degrees of freedom associated with the boundary misorientation are in an orthogonal subspace from two associated with the mean boundary plane. By using Rodrigues vectors to describe rotations, we show how paths through these subspaces may be characterized. Some of these paths correspond to physical processes involving grain boundaries during microstructural evolution. Exploiting the orthogonality of the subspaces, a metric to measure ‘distance’ between two boundaries is defined in terms of the minimum set of rotations required to map one boundary on to the other. We compare our metric with others that have appeared. The existence of rotational symmetry in face-centred cubic crystals leads to as many as 2304 equivalent specifications of a boundary. We illustrate this multiplicity of descriptions for the (111) twin and a more general boundary. We present an algorithm to evaluate the geodesic distance between two boundaries, and apply it to identify the path along which the distance between these two boundaries is minimized. In general, the shortest path does not involve descriptions of boundary misorientations with the smallest misorientation angles.</jats:p

Quantum mechanical simulations of electronic stopping in metals

The close spacing of electron energy levels at the Fermi surface of a metal allows for a ready exchange of energy between ionic and electronic subsystems. In molecular dynamics (MD) simulations of fast moving ions, the heat transfer to electrons is sometimes modelled as a frictional force that slows the ions. Quantum mechanical simulations lay bare these processes and reveal how best to characterise electronic friction and heating for direct incorporation into MD. In this paper, we discuss the limitations of the description of electronic damping as a viscous force, the validity of the two-temperature model, and how the non-adiabatic movement of electrons between bonds leads to directional stopping. © 2010 Elsevier B.V. All rights reserved

Aiding the design of radiation resistant materials with multiphysics simulations of damage processes

The design of metals and alloys resistant to radiation damage involves the physics of electronic excitations and the creation of defects and microstructure. During irradiation damage of metals by high energy particles, energy is exchanged between ions and electrons. Such non-adiabatic processes violate the Born-Oppenheimer approximation, on which all conservative classical interatomic potentials rest. By treating the electrons of a metal explicitly and quantum mechanically we are able to explore the influence of electronic excitations on the ionic motion during irradiation damage. Simple theories suggest that moving ions should feel a damping force proportional to their velocity and directly opposed to it. In contrast, our simulations of a forced oscillating ion have revealed the full complexity of this force: in reality it is anisotropic and dependent on the ion velocity and local atomic environment. A large set of collision cascade simulations has allowed us to explore the form of the damping force further. We have a means of testing various schemes in the literature for incorporating such a force within molecular dynamics (MD) against our semi-classical evolution with explicitly modelled electrons. We find that a model in which the damping force is dependent upon the local electron density is superior to a simple fixed damping model. We also find that applying a lower kinetic energy cut-off for the damping force results in a worse model. A detailed examination of the nature of the forces reveals that there is much scope for further improving the electronic force models within MD. © 2010 Materials Research Society.Accepted versio

Diffusion-controlled phase growth on dislocations

We treat the problem of diffusion of solute atoms around screw dislocations. In particular, we express and solve the diffusion equation, in radial symmetry, in an elastic field of a screw dislocation subject to the flux conservation boundary condition at the interface of a new phase. We consider an incoherent second-phase precipitate growing under the action of the stress field of a screw dislocation. The second-phase growth rate as a function of the supersaturation and a strain energy parameter is evaluated in spatial dimensions d=2 and d=3. Our calculations show that an increase in the amplitude of dislocation force, e.g. the magnitude of the Burgers vector, enhances the second-phase growth in an alloy. Moreover, a relationship linking the supersaturation to the precipitate size in the presence of the elastic field of dislocation is calculated.Comment: 10 pages, 4 figures, a revised version of the paper presented in MS&T'08, October 5-9, 2008, Pittsburg

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