High pressure investigations on hydrous Magnesium Silicate-Phase A using first principles calculations, H---H repulsion and O-H bond compression

We have carried out first principles structural relaxation calculations on the hydrous magnesium silicate Phase A (Mg7Si2O8(OH)6) under high pressures. Our results show that phase A does not undergo any phase transition upto ~ 45 GPa. We find that nonbonded H---H distance reaches a limiting value of 1.85 Å at about 45 GPa. The H---H repulsive strain releasing mechanism in Phase A is found to be dramatically different from the hydrogen bond bending one that was proposed by Hofmeister et al1 for Phase B. It is based on the reduction of one of the O-H bond distances with compression

Condensed matter physics under pressure

Some recent high pressure physics at BARC is described. Both experimental and theoretical aspects are covered

Electronic structure of MgB<SUB>2</SUB>

Results of ab initio electronic structure calculations on the compound MgB2 using the FPLAPW method employing GGA for the exchange-correlation energy are presented. Total energy minimization enables us to estimate the equilibrium volume, c/a ratio and the bulk modulus, all of which are in excellent agreement with experiment. We obtain the mass enhancement parameter by using our calculated D (E F) and the experimental specific heat data. The T c is found to be 24.7 K

On hydrogen bond correlations at high pressures

In situ high pressure neutron diffraction measured lengths of O H and H O pairs in hydrogen bonds in substances are shown to follow the correlation between them established from 0.1 MPa data on different chemical compounds. In particular, the conclusion by Nelmes et al that their high pressure data on ice VIII differ from it is not supported. For compounds in which the O H stretching frequencies red shift under pressure, it is shown that wherever structural data is available, they follow the stretching frequency versus H O (or O O) distance correlation. For compounds displaying blue shifts with pressure an analogy appears to exist with improper hydrogen bonds.Comment: 12 pages,4 figure

Fracture Toughness and Strength in a New Class of Bainitic Chromium-Tungsten Steels

This project dealt with developing an understanding of the toughening and stengthening mechanisms for a new class of Fe-3Cr-W(V) steels developed at Oak Ridge National Laboratory (ORNL) in collaboration with Nooter Corporation and other industrial partners. The new steele had 50% higher tensile strength up to 650 degrees Celsius than currently used steels and the potential for not requiring any postweld heat treatment (PWHT) and for reducing equipment weight by 25%. This project was closely related to the Nooter project described in the report Development of a New Class of Fe-3Cr-W(V) Ferritic steels for Industrial Process Applications (ORNL/TM-2005/82). The project was carried out jointly by the University of Pittsburgh and ORNL. The University of Pittsburgh carried out fracture toughness measurements and microstructural analysis on base metal and welded plates prepared at ORNL. The project focused on three areas. The first dealt with detailed microstructural analysis of base compositions of 3Cr-3WV and 3Cr-3WBV(Ta) in both normalized (N) and normalized and tempered (NT) conditions. The second aspect of the prject dealt with determining tensile properties and fracture toughness values of K{subIC} at room temperature for both 3Cr-3Wv and 3Cr-3WV(Ta) compositions. The third focus of the project was to measure the fracture toughness values of the base metal and the heat-affectged zone (HAZ) of a plate of Fe-3Cr-W(Mo)V steel plate welded by the gas tungsten are (GTA) process. The HAZ toughness was measured in both the as-welded and the PWHT condition

Band theory analysis of shock velocity-particle velocity relations for metals

The systematics of the shock constants in shock velocity-particle velocity relations for metals have been examined by energy band theory methods. The causes of non-linearity of this relation at high pressure are discussed in terms of s ⇌d electron transfer

Structural aspects of alpha-omega transformation in group IV transition metals and alloys

The three most common crystal structures encountered in group IV transition metals Ti, Zr, and Hf and alloys based on them, under different temperature, pressure and alloy concentration conditions, are hcp(α), bcc (β) and simple hexagonal (ω ). Although the structural relations of α⇌β andβ⇌ω transformations are well understood, the same is not true for α→ω phase change, which occurs at high pressures. We have done high pressure experiments on Ti-V alloys, followed by electron diffraction to study this. These patterns from pressure treated foils of alloys Ti95 V5 and Ti91 V9 showed the presence ofβ-phase with fourω variants. Some of them showed the existence of all three phases, α,β andω , with the number of variants given by the lattice correspondence matrix, derived through the orientation relations of α→β andβ→ ω . This is a clear evidence that the α→ ω transformation proceedsvia theβ-phase. The atomic rearrangements required for α→ ω are found to be much smaller if the path is via theβ-phase, rather than the earlier model of Silcock

Pressure effects on single wall carbon nanotube bundles

We report high pressure Raman studies on single wall carbon nanotube bundles under hydrostatic conditions using two different pressure transmitting media, alcohol mixture and pure water. The radial and tangential modes show a blue shift when SWNT bundle is immersed in the liquids at ambient pressures. The pressure dependence of the radial modes is the same in both liquids. However, the pressure derivatives dω/dP of the tangential modes are slightly higher for the water medium. Raman results are compared with studies under non-hydrostatic conditions and with recent high-pressure X-ray studies. It is seen that the mode frequencies of the recovered sample after pressure cycling from 26 GPa are downshifted by ~7-10 cm−1 as compared to the starting sample

Structure determination of Ls-threonine by neutron diffraction

The structure of the aminoacid, Ls-threonine [NH 3 + CH(CHOHCH3)COO-], space groupP212121,a=13.630(5),b=7.753(1),c=5.162(2) Å ,z=4, has been determined from neutron diffraction data using direct methods. The intensities of 1148 neutron Bragg reflections were measured from a single crystal. The structural parameters were refined by the method of least squares using anisotropic temperature factors. The finalR(F 2) is 0.068. The structure was also refined from the x-ray data of Shoemakeret al (1950J. Am. Chem. Soc. 72 2328); there is good agreement between the two sets of heavy atom parameters. The parameters of hydrogen atoms are of course more precisely determined in our neutron study. The molecular conformation and the hydrogen bonding scheme are discussed. Weighted average values of bond distances and angles from 14 aminoacid structures with ionized carboxylic groups studied by neutron diffraction at Brookheven and Trombay are also presented