Modified thermal analyzer digital computer program (TAP)

Computer program for solving n-dimensional transient or steady state heat flow problems by creating electrical analogy of problem and solving by finite difference metho

Electronic correlations at the alpha-gamma structural phase transition in paramagnetic iron

We compute the equilibrium crystal structure and phase stability of iron at the alpha(bcc)-gamma(fcc) phase transition as a function of temperature, by employing a combination of ab initio methods for calculating electronic band structures and dynamical mean-field theory. The magnetic correlation energy is found to be an essential driving force behind the alpha-gamma structural phase transition in paramagnetic iron.Comment: 4 pages, 3 figure

A comparison of spotlight synthetic aperture radar image formation techniques

Spotlight synthetic aperture radar images can be formed from the complex phase history data using two main techniques: (1) polar-to-cartesian interpolation followed by two-dimensional inverse Fourier transform (2DFFT), and (2) convolution backprojection (CBP). CBP has been widely used to reconstruct medical images in computer aided tomography, and only recently has been applied to form synthetic aperture radar imagery. It is alleged that CBP yields higher quality images because (1) all the Fourier data are used and (2) the polar formatted data is used directly to form a 2D Cartesian image and therefore 2D interpolation is not required. This report compares the quality of images formed by CBP and several modified versions of the 2DFFT method. We show from an image quality point of view that CBP is equivalent to first windowing the phase history data and then interpolating to an exscribed rectangle. From a mathematical perspective, we should expect this conclusion since the same Fourier data are used to form the SAR image. We next address the issue of parallel implementation of each algorithm. We dispute previous claims that CBP is more readily parallelizable than the 2DFFT method. Our conclusions are supported by comparing execution times between massively parallel implementations of both algorithms, showing that both experience similar decreases in computation time, but that CBP takes significantly longer to form an image

Structure and Dynamics of Liquid Iron under Earth's Core Conditions

First-principles molecular dynamics simulations based on density-functional theory and the projector augmented wave (PAW) technique have been used to study the structural and dynamical properties of liquid iron under Earth's core conditions. As evidence for the accuracy of the techniques, we present PAW results for a range of solid-state properties of low- and high-pressure iron, and compare them with experimental values and the results of other first-principles calculations. In the liquid-state simulations, we address particular effort to the study of finite-size effects, Brillouin-zone sampling and other sources of technical error. Results for the radial distribution function, the diffusion coefficient and the shear viscosity are presented for a wide range of thermodynamic states relevant to the Earth's core. Throughout this range, liquid iron is a close-packed simple liquid with a diffusion coefficient and viscosity similar to those of typical simple liquids under ambient conditions.Comment: 13 pages, 8 figure

The elastic constants of MgSiO3 perovskite at pressures and temperatures of the Earth's mantle

The temperature anomalies in the Earth's mantle associated with thermal convection1 can be inferred from seismic tomography, provided that the elastic properties of mantle minerals are known as a function of temperature at mantle pressures. At present, however, such information is difficult to obtain directly through laboratory experiments. We have therefore taken advantage of recent advances in computer technology, and have performed finite-temperature ab initio molecular dynamics simulations of the elastic properties of MgSiO3 perovskite, the major mineral of the lower mantle, at relevant thermodynamic conditions. When combined with the results from tomographic images of the mantle, our results indicate that the lower mantle is either significantly anelastic or compositionally heterogeneous on large scales. We found the temperature contrast between the coldest and hottest regions of the mantle, at a given depth, to be about 800K at 1000 km, 1500K at 2000 km, and possibly over 2000K at the core-mantle boundary.Comment: Published in: Nature 411, 934-937 (2001

Determination of the high-pressure crystal structure of BaWO4 and PbWO4

We report the results of both angle-dispersive x-ray diffraction and x-ray absorption near-edge structure studies in BaWO4 and PbWO4 at pressures of up to 56 GPa and 24 GPa, respectively. BaWO4 is found to undergo a pressure-driven phase transition at 7.1 GPa from the tetragonal scheelite structure (which is stable under normal conditions) to the monoclinic fergusonite structure whereas the same transition takes place in PbWO4 at 9 GPa. We observe a second transition to another monoclinic structure which we identify as that of the isostructural phases BaWO4-II and PbWO4-III (space group P21/n). We have also performed ab initio total energy calculations which support the stability of this structure at high pressures in both compounds. The theoretical calculations further find that upon increase of pressure the scheelite phases become locally unstable and transform displacively into the fergusonite structure. The fergusonite structure is however metastable and can only occur if the transition to the P21/n phases were kinetically inhibited. Our experiments in BaWO4 indicate that it becomes amorphous beyond 47 GPa.Comment: 46 pages, 11 figures, 3 table

Quantum Monte Carlo simulations of solids

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