Modelling the nano-scale phenomena in condensed matter physics via computer-based numerical simulations

A review of the atomistic modelling of the behaviour of nano-scale structures and processes via molecular dynamics (MD) simulation method of a canonical ensemble is presented. Three areas of application in condensed matter physics are considered. We focus on the adhesive and indentation properties of the solid surfaces in nano-contacts, the nucleation and growth of nano-phase metallic and semi-conducting atomic and molecular films on supporting substrates, and the nano- and multi-scale crack propagation properties of metallic lattices. A set of simulations selected from these fields are discussed, together with a brief introduction to the methodology of the MD simulation. The pertinent inter-atomic potentials that model the energetics of the metallic and semi-conducting systems are also given.

Nanoscopic modelling of the adhesion, indentation and fracture characteristics of metallic systems via molecular dynamics simulations

Large-scale molecular dynamics simulations have been performed on canonical ensembles to model the adhesion and indentation characteristics of 3-D metallic nano-scale junctions in tip-substrate geometries, and the crack propagation in 2-D metallic lattices. It is shown that irreversible flows in nano-volumes of materials control the behaviour of the 3-D nano-contacts, and that local diffusional flow constitutes the atomistic mechanism underlying these plastic flows. These simulations show that the force of adhesion in metallic nano-contacts is reduced when adsorbate monolayers are present at the metal—metal junctions. Our results are in agreement with the conclusions of very accurate point-contact experiments carried out in this field. Our fracture simulations reveal that at low temperatures cleavage fractures can occur in both an elemental metal and an alloy. At elevated temperatures, the nucleation of dislocations is shown to cause a brittle-to-ductile transition. Limiting crack propagation velocities are computed for different strain rates and a dynamic instability is shown to control the crack movement beyond this limiting velocity, in line with the recent experimental results.

Numerical modelling of adsorption of metallic particles on graphite substrate via molecular dynamics simulation

A computer-based numerical modelling of the adsorption process of gas phase metallic particles on the surface of a graphite substrate has been performed via the application of molecular dynamics simulation method. The simulation relates to an extensive STM-based experiment performed in this field, and reproduces part of the experimental results. Both two-body and many-body inter-atomic potentials have been employed. A Morse-type potential describing the metal-carbon interactions at the interface was specifically formulated for this modelling. Intercalation of silver in graphite has been observed as well as the correct alignments of monomers, dimers and two-dimensional islands on the surface. PACS numbers: 02.60.Cb, 07.05.Tp, 68.55.-a, 81.05.Tp

Observation of C60 film formation on a highly oriented pyrolitic graphite substrate via scanning tunnelling microscopy

We have investigated the early stages in the adsorption process of C60 molecules on a highly oriented pyrolitic graphite (HOPG) substrate. C60 powder was thermally evaporated in UHV of 10−8 Pa conditions onto a freshly cleaved HOPG surface. We did not observe individual fullerenes on the substrate for the case of short deposition times and low evaporation rates. However, small islands of C60 molecules with an fcc structure could be observed when the deposition rate was about 0.2 nm/min and the total thickness was above 1 nm. The islands did not grow in the vicinity of the HOPG steps. The typical lateral dimensions of these islands were of the order of a few hundred square nanometers, having thickness of up to five monolayers. We modified the shapes and positions of these islands by the STM tip, using a small (less than 1 V) bias voltage.

Reliability analysis of flip chip designs via computer simulation

A flip chip component is a silicon chip mounted to a substrate with the active area facing the substrate. This paper presents the results of an investigation into the relationship between a number of important material properties and geometric parameters on the thermal-mechanical fatigue reliability of a standard flip chip design and a flip chip design with the use of microvias. Computer modeling has been used to analyze the mechanical conditions of flip chips under cyclic thermal loading where the Coffin-Manson empirical relationship has been used to predict the life time of the solder interconnects. The material properties and geometry parameters that have been investigated are the Young's modulus, the coefficient of thermal expansion (CTE) of the underfill, the out-of-plane CTE (CTEz) of the substrate, the thickness of the substrate, and the standoff height. When these parameters vary, the predicted life-times are calculated and some of the features of the results are explained. By comparing the predicted lifetimes of the two designs and the strain conditions under thermal loading, the local CTE mismatch has been found to be one of most important factors in defining the reliability of flip chips with microvias.

Surface physics at the nano-scale via scanning probe microscopy and molecular dynamics simulations

Probe-based scanning microscopes, such as the STM and the AFM, are used to obtain the topographical and electronic structure maps of material surfaces, and to modify their morphologies on nanoscopic scales. They have generated new areas of research in condensed matter physics and materials science. We will review some examples from the fields of experimental nano-mechanics, nano-electronics and nano-magnetism. These now form the basis of the emerging field of Nano-technology. A parallel development has been brought about in the field of Computational Nano-science, using quantum-mechanical techniques and computer-based numerical modelling, such as the Molecular Dynamics (MD) simulation method. We will report on the simulation of nucleation and growth of nano-phase films on supporting substrates. Furthermore, a theoretical modelling of the formation of STM images of metallic clusters on metallic substrates will also be discussed within the non-equilibrium Keldysh Green function method to study the effects of coherent tunnelling through different atomic orbitals in a tip-sample geometry.

Single machine scheduling models with deterioration and learning: handling precedence constraints via priority generation

We consider various single machine scheduling problems in which the processing time of a job depends either on its position in a processing sequence or on its start time. We focus on problems of minimizing the makespan or the sum of (weighted) completion times of the jobs. In many situations we show that the objective function is priority-generating, and therefore the corresponding scheduling problem under series-parallel precedence constraints is polynomially solvable. In other situations we provide counter-examples that show that the objective function is not priority-generating.

Surrogate brands - the pull to adopt an 'other' nation; via sports merchandise

A growing number of consumers are choosing to wear sporting merchandise, from an‘other’ nation – whom they have no geographic or ethnic affiliation with. In addition, nation sports branding appears to have scaled pandemic heights; by reaching fever pitch, when actively carrying its message across boarders. Consumer preferences are being driven past simple behavioural characteristics; towards more transient psychographic and emotional constructs. In short, nation branded sporting uniform is no longer viewed as demanding restrictivemonogamous loyalty. Ownership of a uniform largely suggests exclusivity and encouraged competition. However, manufactures, national teams, athletes and sponsors are entering symbiotic brand relationships - where they are actively seeking publics, open to multiple adopted nationalities. This phenomenon draws consumers towards embracing temporal national identities, which are converted into an over-arching cross-border identity; ultimately gifting sports brands more significance. The following paper explores consumers’ entry into relationships with another nation, in preference to their own - in manner that has been likened to a form of surrogacy; by the authors. The aim is to stimulate further thinking in a field; which transcends national and cultural boundaries - in the interests of developing new insight, and to provide a platform for marketers to develop more effective communications.

C-H activations via palladacycles

Summary: This chapter contains sections titled: * Introduction: CC Bond Formation via Cyclopalladation Reactions * Stoichiometric CH Activation Chemistry * Catalytic Chemistry * Arylations * Direct CH CH Coupling Reactions * Alkylations * Other Reactions * Conclusion * References