Re-evaluation of the cation distribution in orthopyroxenes by the Moessbauer effect

Mossbauer spectra of orthopyroxenes at low temperature

Thermodynamically Stable One-Component Metallic Quasicrystals

Classical density-functional theory is employed to study finite-temperature trends in the relative stabilities of one-component quasicrystals interacting via effective metallic pair potentials derived from pseudopotential theory. Comparing the free energies of several periodic crystals and rational approximant models of quasicrystals over a range of pseudopotential parameters, thermodynamically stable quasicrystals are predicted for parameters approaching the limits of mechanical stability of the crystalline structures. The results support and significantly extend conclusions of previous ground-state lattice-sum studies.Comment: REVTeX, 13 pages + 2 figures, to appear, Europhys. Let

The Structure of Barium in the hcp Phase Under High Pressure

Recent experimental results on two hcp phases of barium under high pressure show interesting variation of the lattice parameters. They are here interpreted in terms of electronic structure calculation by using the LMTO method and generalized pseudopotential theory (GPT) with a NFE-TBB approach. In phase II the dramatic drop in c/a is an instability analogous to that in the group II metals but with the transfer of s to d electrons playing a crucial role in Ba. Meanwhile in phase V, the instability decrease a lot due to the core repulsion at very high pressure. PACS numbers: 62.50+p, 61.66Bi, 71.15.Ap, 71.15Hx, 71.15LaComment: 29 pages, 8 figure

Structural Properties and Relative Stability of (Meta)Stable Ordered, Partially-ordered and Disordered Al-Li Alloy Phases

We resolve issues that have plagued reliable prediction of relative phase stability for solid-solutions and compounds. Due to its commercially important phase diagram, we showcase Al-Li system because historically density-functional theory (DFT) results show large scatter and limited success in predicting the structural properties and stability of solid-solutions relative to ordered compounds. Using recent advances in an optimal basis-set representation of the topology of electronic charge density (and, hence, atomic size), we present DFT results that agree reasonably well with all known experimental data for the structural properties and formation energies of ordered, off-stoichiometric partially-ordered and disordered alloys, opening the way for reliable study in complex alloys.Comment: 7 pages, 2 figures, 2 Table

Meeting the IT Skills Crisis: An Interdisciplinary Response

The pervasiveness of computers in modern life has created a need for greater diversity in the knowledge and skills of information/technology professionals. We, as well as others, have identified an IT education gap between the technical focus of computer science degrees and the business focus of MIS concentrations. We describe a new interdisciplinary curriculum (a Bachelor of Science in Information Science) that Northeastern University has developed to fill the IT education gap. The new degree draws from computer science, business, and behavioral science, offering a balance between the technical, functional, and human dimensions of information/system analysis and design not found in other undergraduate programs. It encompasses three broad content areas: computer technology, information systems and human/organizational context. In addition, students acquire the analytical models and tools needed to approach the content areas from a conceptual perspective. An experiential learning requirement enables students to apply their classroom knowledge and skills in relevant productive work. In the future, academics and practitioners need to work together to better articulate new career paths for information/technology professionals and the appropriate educational programs to serve their needs

The Highly Oscillatory Behavior of Automorphic Distributions for SL(2)

Automorphic distributions for SL(2) arise as boundary values of modular forms and, in a more subtle manner, from Maass forms. In the case of modular forms of weight one or of Maass forms, the automorphic distributions have continuous first antiderivatives. We recall earlier results of one of us on the Holder continuity of these continuous functions and relate them to results of other authors; this involves a generalization of classical theorems on Fourier series by S. Bernstein and Hardy-Littlewood. We then show that the antiderivatives are non-differentiable at all irrational points, as well as all, or in certain cases, some rational points. We include graphs of several of these functions, which clearly display a high degree of oscillation. Our investigations are motivated in part by properties of "Riemann's nondifferentiable function", also known as "Weierstrass' function".Comment: 27 pages, 6 Figures; version 2 corrects misprints and updates reference

Generalized van der Waals theory of liquid-liquid phase transitions

In the framework of the thermodynamic perturbation theory for fluids we study how the phase diagram of an isotropic repulsive soft-core attractive potential, where a liquid-liquid phase transition exists in addition to the standard gas-liquid phase transition, changes by varying the parameters of the potential. We show that existence of the liquid-liquid transition is determined by the interplay of the parameters of the potential and the structure of a reference liquid.Comment: 5 pages, 6 figure

Spin configuration in a frustrated ferromagnetic/antiferromagnetic thin film system

We have studied the magnetic configuration in ultrathin antiferromagnetic Mn films grown around monoatomic steps on an Fe(001) surface by spin-polarized scanning tunneling microscopy/spectroscopy and ab-initio-parametrized self-consistent real-space tight binding calculations in which the spin quantization axis is independent for each site thus allowing noncollinear magnetism. Mn grown on Fe(001) presents a layered antiferromagnetic structure. In the regions where the Mn films overgrows Fe steps the magnetization of the surface layer is reversed across the steps. Around these defects a frustration of the antiferromagnetic order occurs. Due to the weakened magnetic coupling at the central Mn layers, the amount of frustration is smaller than in Cr and the width of the wall induced by the step does not change with the thickness, at least for coverages up to seven monolayers.Comment: 10 pages, 5 figure