Prediction of Room Temperature High Thermoelectric Performance in n-type La(Ru,Rh)4Sb12

First principles calculations are used to investigate the band structure and the transport related properties of unfilled and filled 4d skutterudite antimonides. The calculations show that, while RhSb3 and p-type La(Rh,Ru)4Sb12 are unfavorable for thermoelectric application, n-type La(Rh,Ru)4Sb12 is very likely a high figure of merit thermoelectric material in the important temperature range 150-300 K.Comment: 3 pages, 3 figures. To appear, Appl. Phys. Let

Deep-sea image processing

High-resolution seafloor mapping often requires optical methods of sensing, to confirm interpretations made from sonar data. Optical digital imagery of seafloor sites can now provide very high resolution and also provides additional cues, such as color information for sediments, biota and divers rock types. During the cruise AT11-7 of the Woods Hole Oceanographic Institution (WHOI) vessel R/V Atlantis (February 2004, East Pacific Rise) visual imagery was acquired from three sources: (1) a digital still down-looking camera mounted on the submersible Alvin, (2) observer-operated 1-and 3-chip video cameras with tilt and pan capabilities mounted on the front of Alvin, and (3) a digital still camera on the WHOI TowCam (Fornari, 2003). Imagery from the first source collected on a previous cruise (AT7-13) to the Galapagos Rift at 86°W was successfully processed and mosaicked post-cruise, resulting in a single image covering area of about 2000 sq.m, with the resolution of 3 mm per pixel (Rzhanov et al., 2003). This paper addresses the issues of the optimal acquisition of visual imagery in deep-seaconditions, and requirements for on-board processing. Shipboard processing of digital imagery allows for reviewing collected imagery immediately after the dive, evaluating its importance and optimizing acquisition parameters, and augmenting acquisition of data over specific sites on subsequent dives.Images from the deepsea power and light (DSPL) digital camera offer the best resolution (3.3 Mega pixels) and are taken at an interval of 10 seconds (determined by the strobe\u27s recharge rate). This makes images suitable for mosaicking only when Alvin moves slowly (≪1/4 kt), which is not always possible for time-critical missions. Video cameras provided a source of imagery more suitable for mosaicking, despite its inferiority in resolution. We discuss required pre-processing and imageenhancement techniques and their influence on the interpretation of mosaic content. An algorithm for determination of camera tilt parameters from acquired imagery is proposed and robustness conditions are discussed

AFLOW-QHA3P: Robust and automated method to compute thermodynamic properties of solids

Accelerating the calculations of finite-temperature thermodynamic properties is a major challenge for rational materials design. Reliable methods can be quite expensive, limiting their applicability in autonomous high-throughput workflows. Here, the three-phonon quasiharmonic approximation (QHA) method is introduced, requiring only three phonon calculations to obtain a thorough characterization of the material. Leveraging a Taylor expansion of the phonon frequencies around the equilibrium volume, the method efficiently resolves the volumetric thermal expansion coefficient, specific heat at constant pressure, the enthalpy, and bulk modulus. Results from the standard QHA and experiments corroborate the procedure, and additional comparisons are made with the recently developed self-consistent QHA. The three approaches—three-phonon, standard, and self-consistent QHAs—are all included within the open-source ab initio framework aflow, allowing the automated determination of properties with various implementations within the same framework

Electronic Structure and Thermoelectric Prospects of Phosphide Skutterudites

The prospects for high thermoelectric performance in phosphide skutterudites are investigated based on first principles calculations. We find that stoichiometric CoP_3 differs from the corresponding arsenide and antimonide in that it is metallic. As such the band structure must be modified if high thermopowers are to be achieved. In analogy to the antimonides it is expected that this may be done by filling with La. Calculations for LaFe_4P_12 show that a gap can in fact be opened by La filling, but that the valence band is too light to yield reasonable p-type thermopowers at appropriate carrier densities; n-type La filled material may be more favorable.Comment: 3 pages, 3 figures, 1 tabl

Low temperature superlattice in monoclinic PZT

TEM has shown that the strongly piezoelectric material Pb(Zr0.52Ti0.48)O3 separates into two phases at low temperatures. The majority phase is the monoclinic phase previously found by x-ray diffraction. The minority phase, with a nanoscale coherence length, is a slightly distorted variant of the first resulting from the anti-phase rotation of the oxygen octahedra about [111]. This work clears up a recent controversy about the origin of superlattice peaks in these materials, and supports recent theoretical results predicting the coexistence of ferroelectric and rotational instabilities.Comment: REVTeX4, 4 eps figures embedded. JPG version of figs. 2&4 is also include

Angular momentum effects in weak gravitational fields

It is shown that, contrary to what is normally expected, it is possible to have angular momentum effects on the geometry of space time at the laboratory scale, much bigger than the purely Newtonian effects. This is due to the fact that the ratio between the angular momentum of a body and its mass, expressed as a length, is easily greater than the mass itself, again expressed as a length.Comment: LATEX, 8 page

Growth of Oxide Compounds under Dynamic Atmosphere Composition

Commercially available gases contain residual impurities leading to a background oxygen partial pressure of typically several 10^{-6} bar, independent of temperature. This oxygen partial pressure is inappropriate for the growth of some single crystals where the desired oxidation state possesses a narrow stability field. Equilibrium thermodynamic calculations allow the determination of dynamic atmosphere compositions yielding such self adjusting and temperature dependent oxygen partial pressures, that crystals like ZnO, Ga2O3, or Fe{1-x}O can be grown from the melt.Comment: 4 pages, 3 figures, talk on CGCT-4 Sendai, May 21-24, 200

The growth of ZnO crystals from the melt

The peculiar properties of zinc oxide (ZnO) make this material interesting for very different applications like light emitting diodes, lasers, and piezoelectric transducers. Most of these applications are based on epitaxial ZnO layers grown on suitable substrates, preferably bulk ZnO. Unfortunately the thermochemical properties of ZnO make the growth of single crystals difficult: the triple point 1975 deg C., 1.06 bar and the high oxygen fugacity at the melting point p_O2 = 0.35 bar lead to the prevailing opinion that ZnO crystals for technical applications can only be grown either by a hydrothermal method or from "cold crucibles" of solid ZnO. Both methods are known to have significant drawbacks. Our thermodynamic calculations and crystal growth experiments show, that in contrast to widely accepted assumptions, ZnO can be molten in metallic crucibles, if an atmosphere with "self adjusting" p_O2 is used. This new result is believed to offer new perspectives for ZnO crystal growth by established standard techniques like the Bridgman method.Comment: 6 pages, 6 figures, accepted for J. Crystal Growt