Temperature dependence of surface reconstructions of Au on Pd(110)

Surface reconstructions of Au film on Pd(110) substrate are studied using a local Einstein approximation to quasiharmonic theory with the Sutton-Chen interatomic potential. Temperature dependent surface free energies for different coverages and surface structures are calculated. Experimentally observed transformations from $(1\times1)$ to $(1 \times 2)$ and $(1 \times 3)$ structures can be explained in the framework of this model. Also conditions for Stranski-Krastanov growth mode are found to comply with experiments. The domain of validity of the model neglecting mixing entropy is analyzed.Comment: 7 pages, REVTeX two-column format, 3 postscript figures available on request from [email protected] To appear in Phys. Rev. Letter

Synthesizing Program Input Grammars

We present an algorithm for synthesizing a context-free grammar encoding the language of valid program inputs from a set of input examples and blackbox access to the program. Our algorithm addresses shortcomings of existing grammar inference algorithms, which both severely overgeneralize and are prohibitively slow. Our implementation, GLADE, leverages the grammar synthesized by our algorithm to fuzz test programs with structured inputs. We show that GLADE substantially increases the incremental coverage on valid inputs compared to two baseline fuzzers

A tight binding model for water

We demonstrate for the first time a tight binding model for water incorporating polarizable anions. A novel aspect is that we adopt a "ground up" approach in that properties of the monomer and dimer only are fitted. Subsequently we make predictions of the structure and properties of hexamer clusters, ice-XI and liquid water. A particular feature, missing in current tight binding and semiempirical hamiltonians, is that we reproduce the almost two-fold increase in molecular dipole moment as clusters are built up towards the limit of bulk liquid. We concentrate on properties of liquid water which are very well rendered in comparison with experiment and published density functional calculations. Finally we comment on the question of the contrasting densities of water and ice which is central to an understanding of the subtleties of the hydrogen bond

Dynamics of Spreading of Small Droplets of Chainlike Molecules on Surfaces

Dynamics of spreading of small droplets on surfaces has been studied by the molecular dynamics method. Simulations have been performed for mixtures of solvent and dimer, and solvent and tetramer droplets. For solvent particles and dimers, layering occurs leading to stepped droplet shapes. For tetramers such shapes occur for relatively deep and strong surface potentials only. For wider and more shallow potentials, more rapid spreading and rounded droplet shapes occur. These results are in accordance with experimental data on small non - volatile polymer droplets. PACS numbers: 68.10Gw, 05.70.Ln, 61.20.Ja, 68.45GdComment: to appear in Europhys. Letters (1994), Latex, 12 page

Towards a Universal Theory of Artificial Intelligence based on Algorithmic Probability and Sequential Decision Theory

Decision theory formally solves the problem of rational agents in uncertain worlds if the true environmental probability distribution is known. Solomonoff's theory of universal induction formally solves the problem of sequence prediction for unknown distribution. We unify both theories and give strong arguments that the resulting universal AIXI model behaves optimal in any computable environment. The major drawback of the AIXI model is that it is uncomputable. To overcome this problem, we construct a modified algorithm AIXI^tl, which is still superior to any other time t and space l bounded agent. The computation time of AIXI^tl is of the order t x 2^l.Comment: 8 two-column pages, latex2e, 1 figure, submitted to ijca

The equation of state of solid nickel aluminide

The pressure-volume-temperature equation of state of the intermetallic compound NiAl was calculated theoretically, and compared with experimental measurements. Electron ground states were calculated for NiAl in the CsCl structure, using density functional theory, and were used to predict the cold compression curve and the density of phonon states. The Rose form of compression curve was found to reproduce the ab initio calculations well in compression but exhibited significant deviations in expansion. A thermodynamically-complete equation of state was constructed for NiAl. Shock waves were induced in crystals of NiAl by the impact of laser-launched Cu flyers and by launching NiAl flyers into transparent windows of known properties. The TRIDENT laser was used to accelerate the flyers to speeds between 100 and 600m/s. Point and line-imaging laser Doppler velocimetry was used to measure the acceleration of the flyer and the surface velocity history of the target. The velocity histories were used to deduce the stress state, and hence states on the principal Hugoniot and the flow stress. Flyers and targets were recovered from most experiments. The effect of elasticity and plastic flow in the sample and window was assessed. The ambient isotherm reproduced static compression data very well, and the predicted Hugoniot was consistent with shock compression data

Validating accelerometry-derived proxies of energy expenditure using the doubly-labelled water method in the smallest penguin species

Acknowledgements We are grateful to Dr Catherine Hambly and Peter Thompson for technical assistance with the isotope analysis for the doubly labelled water measurements. We thank Parks Victoria (in particular, the rangers at Gabo Island and Port Campbell Offices) and Kevin Lotte for logistical support. Funding This project was funded by the Holsworth Wildlife Research Endowment – Equity Trustees Charitable Foundation and the Ecological Society of Australia and Deakin University internal funds.Peer reviewedPublisher PD

Inelastic quantum transport: the self-consistent Born approximation and correlated electron-ion dynamics

A dynamical method for inelastic transport simulations in nanostructures is compared with a steady-state method based on non-equilibrium Green's functions. A simplified form of the dynamical method produces, in the steady state in the weak-coupling limit, effective self-energies analogous to those in the Born Approximation due to electron-phonon coupling. The two methods are then compared numerically on a resonant system consisting of a linear trimer weakly embedded between metal electrodes. This system exhibits enhanced heating at high biases and long phonon equilibration times. Despite the differences in their formulation, the static and dynamical methods capture local current-induced heating and inelastic corrections to the current with good agreement over a wide range of conditions, except in the limit of very high vibrational excitations, where differences begin to emerge.Comment: 12 pages, 7 figure