Melting and Rippling Phenomenan in Two Dimensional Crystals with localized bonding

We calculate Root Mean Square (RMS) deviations from equilibrium for atoms in a two dimensional crystal with local (e.g. covalent) bonding between close neighbors. Large scale Monte Carlo calculations are in good agreement with analytical results obtained in the harmonic approximation. When motion is restricted to the plane, we find a slow (logarithmic) increase in fluctuations of the atoms about their equilibrium positions as the crystals are made larger and larger. We take into account fluctuations perpendicular to the lattice plane, manifest as undulating ripples, by examining dual layer systems with coupling between the layers to impart local rigidly (i.e. as in sheets of graphene made stiff by their finite thickness). Surprisingly, we find a rapid divergence with increasing system size in the vertical mean square deviations, independent of the strength of the interplanar coupling. We consider an attractive coupling to a flat substrate, finding that even a weak attraction significantly limits the amplitude and average wavelength of the ripples. We verify our results are generic by examining a variety of distinct geometries, obtaining the same phenomena in each case.Comment: 17 pages, 28 figure

Percolation of Immobile Domains in Supercooled Thin Polymeric Films

We present an analysis of heterogeneous dynamics in molecular dynamics simulations of a thin polymeric film, supported by an absorbing structured surface. Near the glass transition "immobile" domains occur throughout the film, yet the probability of their occurrence decreasing with larger distance from the surface. Still, enough immobile domains are located near the free surface to cause them to percolate in the direction perpendicular to surface, at a temperature near the glass transition temperature. This result is in agreement with a recent theoretical model of glass transition

Free energies, vacancy concentrations and density distribution anisotropies in hard--sphere crystals: A combined density functional and simulation study

We perform a comparative study of the free energies and the density distributions in hard sphere crystals using Monte Carlo simulations and density functional theory (employing Fundamental Measure functionals). Using a recently introduced technique (Schilling and Schmid, J. Chem. Phys 131, 231102 (2009)) we obtain crystal free energies to a high precision. The free energies from Fundamental Measure theory are in good agreement with the simulation results and demonstrate the applicability of these functionals to the treatment of other problems involving crystallization. The agreement between FMT and simulations on the level of the free energies is also reflected in the density distributions around single lattice sites. Overall, the peak widths and anisotropy signs for different lattice directions agree, however, it is found that Fundamental Measure theory gives slightly narrower peaks with more anisotropy than seen in the simulations. Among the three types of Fundamental Measure functionals studied, only the White Bear II functional (Hansen-Goos and Roth, J. Phys.: Condens. Matter 18, 8413 (2006)) exhibits sensible results for the equilibrium vacancy concentration and a physical behavior of the chemical potential in crystals constrained by a fixed vacancy concentration.Comment: 17 pages, submitted to Phys. Rev.

Electronic structure and the glass transition in pnictide and chalcogenide semiconductor alloys. Part II: The intrinsic electronic midgap states

We propose a structural model that treats in a unified fashion both the atomic motions and electronic excitations in quenched melts of pnictide and chalcogenide semiconductors. In Part I (submitted to J. Chem. Phys.), we argued these quenched melts represent aperiodic $pp\sigma$-networks that are highly stable and, at the same time, structurally degenerate. These networks are characterized by a continuous range of coordination. Here we present a systematic way to classify these types of coordination in terms of discrete coordination defects in a parent structure defined on a simple cubic lattice. We identify the lowest energy coordination defects with the intrinsic midgap electronic states in semiconductor glasses, which were argued earlier to cause many of the unique optoelectronic anomalies in these materials. In addition, these coordination defects are mobile and correspond to the transition state configurations during the activated transport above the glass transition. The presence of the coordination defects may account for the puzzling discrepancy between the kinetic and thermodynamic fragility in chalcogenides. Finally, the proposed model recovers as limiting cases several popular types of bonding patterns proposed earlier, including: valence-alternation pairs, hypervalent configurations, and homopolar bonds in heteropolar compounds.Comment: 17 pages, 15 figures, revised version, final version to appear in J. Chem. Phy

Parallel J-W Monte Carlo Simulations of Thermal Phase Changes in Finite-size Systems

The thermodynamic properties of 59 TeF6 clusters that undergo temperature-driven phase transitions have been calculated with a canonical J-walking Monte Carlo technique. A parallel code for simulations has been developed and optimized on SUN3500 and CRAY-T3E computers. The Lindemann criterion shows that the clusters transform from liquid to solid and then from one solid structure to another in the temperature region 60-130 K.Comment: 4 pages, 5 figures; presented at the conference on computational physics, Aachen (2001) accepted for publication in Comp.Phys.Com

Potts-Percolation-Gauss Model of a Solid

We study a statistical mechanics model of a solid. Neighboring atoms are connected by Hookian springs. If the energy is larger than a threshold the "spring" is more likely to fail, while if the energy is lower than the threshold the spring is more likely to be alive. The phase diagram and thermodynamic quantities, such as free energy, numbers of bonds and clusters, and their fluctuations, are determined using renormalization-group and Monte-Carlo techniques.Comment: 10 pages, 12 figure

Effect of a thin AlO_x layer on transition-edge sensor properties

We have studied the physics of transition-edge sensor (TES) devices with an insulating AlOx layer on top of the device to allow implementation of more complex detector geometries. By comparing devices with and without the insulating film, we have observed significant additional noise apparently caused by the insulator layer. In addition, AlOx was found to be a relatively good thermal conductor. This adds an unforeseen internal thermal feature to the system.Comment: 6 pages, 5 figures, Low Temperature Detectors 14 conferenc

Fragility and compressibility at the glass transition

Isothermal compressibilities and Brillouin sound velocities from the literature allow to separate the compressibility at the glass transition into a high-frequency vibrational and a low-frequency relaxational part. Their ratio shows the linear fragility relation discovered by x-ray Brillouin scattering [1], though the data bend away from the line at higher fragilities. Using the concept of constrained degrees of freedom, one can show that the vibrational part follows the fragility-independent Lindemann criterion; the fragility dependence seems to stem from the relaxational part. The physical meaning of this finding is discussed. [1] T. Scopigno, G. Ruocco, F. Sette and G. Monaco, Science 302, 849 (2003)Comment: 4 pages, 2 figures, 2 tables, 33 references. Slightly changed after refereein

Historical origins of nasa's launch operations center to july 1, 1962

Historical origins of NASA Launch Operations Center to July 1, 196