Reliable First-Principles Alloy Thermodynamics via Truncated Cluster Expansions

In alloys cluster expansions (CE) are increasingly used to combine first-principles electronic-structure and Monte Carlo methods to predict thermodynamic properties. As a basis-set expansion in terms of lattice geometrical clusters and effective cluster interactions, the CE is exact if infinite, but is tractable only if truncated. Yet until now a truncation procedure was not well-defined and did not guarantee a reliable truncated CE. We present an optimal truncation procedure for CE basis sets that provides reliable thermodynamics. We then exemplify its importance in Ni$_3$V, where the CE has failed unpredictably, and now show agreement to a range of measured values, predict new low-energy structures, and explain the cause of previous failures.Comment: 4 pages, 2 figure

Theory of temperature dependence of the Fermi surface-induced splitting of the alloy diffuse-scattering intensity peak

The explanation is presented for the temperature dependence of the fourfold intensity peak splitting found recently in diffuse scattering from the disordered Cu3Au alloy. The wavevector and temperature dependence of the self-energy is identified as the origin of the observed behaviour. Two approaches for the calculation of the self-energy, the high-temperature expansion and the alpha-expansion, are proposed. Applied to the Cu3Au alloy, both methods predict the increase of the splitting with temperature, in agreement with the experimental results.Comment: 4 pages, 3 EPS figures, RevTeX, submitted to J. Phys. Condens. Matter (Letter to the Editor

Homomorphic encryption and some black box attacks

This paper is a compressed summary of some principal definitions and concepts in the approach to the black box algebra being developed by the authors. We suggest that black box algebra could be useful in cryptanalysis of homomorphic encryption schemes, and that homomorphic encryption is an area of research where cryptography and black box algebra may benefit from exchange of ideas

Oxygen superstructures throughout the phase diagram of (Y,Ca)Ba2Cu3O6+x\bf (Y,Ca)Ba_2 Cu_3 O_{6+x}

Short-range lattice superstructures have been studied with high-energy x-ray diffuse scattering in underdoped, optimally doped, and overdoped $\rm (Y,Ca)Ba_2 Cu_3 O_{6+x}$. A new four-unit-cell superstructure was observed in compounds with $x\sim 0.95$. Its temperature, doping, and material dependence was used to attribute its origin to short-range oxygen vacancy ordering, rather than electronic instabilities in the $\rm CuO_2$ layers. No significant diffuse scattering is observed in YBa$_2$Cu$_4$O$_{8}$. The oxygen superstructures must be taken into account when interpreting spectral anomalies in $\rm (Y,Ca)Ba_2 Cu_3 O_{6+x}$

Detailed Spectroscopic and Photometric Analysis of DQ White Dwarfs

We present an analysis of spectroscopic and photometric data for cool DQ white dwarfs based on improved model atmosphere calculations. In particular, we revise the atmospheric parameters of the trigonometric parallax sample of Bergeron et al.(2001), and discuss the astrophysical implications on the temperature scale and mean mass, as well as the chemical evolution of these stars. We also analyze 40 new DQ stars discovered in the first data release of the Sloan Digital Sky Survey.Comment: 6 pages,3 figures, 14th European Workshop on White Dwarfs, ASP Conference Series, in pres

Static displacements and chemical correlations in alloys

Recent experiments in metallic solid solutions have revealed interesting correlations between static pair-displacements and the ordering behavior of these alloys. This paper discusses a simple theoretical model which successfully explains these observations and which provides a natural framework for analyzing experimental measurements of pair-displacements and chemical correlations in solid solutions. The utility and scope of this model is demonstrated by analyzing results of experiments on $Ni-Fe$ and $Cr-Fe$ alloys and results of simulations of $Cu-Au$ and $Cu-Ag$ alloys.Comment: 12 page

Self-driven lattice-model Monte Carlo simulations of alloy thermodynamic

Monte Carlo (MC) simulations of lattice models are a widely used way to compute thermodynamic properties of substitutional alloys. A limitation to their more widespread use is the difficulty of driving a MC simulation in order to obtain the desired quantities. To address this problem, we have devised a variety of high-level algorithms that serve as an interface between the user and a traditional MC code. The user specifies the goals sought in a high-level form that our algorithms convert into elementary tasks to be performed by a standard MC code. For instance, our algorithms permit the determination of the free energy of an alloy phase over its entire region of stability within a specified accuracy, without requiring any user intervention during the calculations. Our algorithms also enable the direct determination of composition-temperature phase boundaries without requiring the calculation of the whole free energy surface of the alloy system

A 4-unit-cell superstructure in optimally doped YBa2Cu3O6.92 superconductor

Using high-energy diffraction we show that a 4-unit-cell superstructure, q0=(1/4,0,0), along the shorter Cu-Cu bonds coexists with superconductivity in optimally doped YBCO. A complex set of anisotropic atomic displacements on neighboring CuO chain planes, BaO planes, and CuO2 planes, respectively, correlated over ~3-6 unit cells gives rise to diffuse superlattice peaks. Our observations are consistent with the presence of Ortho-IV nanodomains containing these displacements.Comment: Corrected typo in abstrac