C60 Transformations at High Pressures

1992 ◽  
Vol 270 ◽  
Author(s):  
C. S. Yoo ◽  
W. J. Nellis ◽  
M. L. Sattler ◽  
R. G. Musket ◽  
N. Hinsey ◽  
...  
Keyword(s):  
Thin Films ◽  
High Pressure ◽  
Pressure Range ◽  
High Pressures ◽  
Amorphous State ◽  
Ambient Conditions ◽  
Carbon Phase ◽  
Large Pressure ◽  
Diffraction Patterns ◽  
Intermolecular Distances

ABSTRACTC60 molecules have been studied at both shock and static high pressures. Under shock compressions C60 fullerenes are stable into the 13-17 GPa pressure range. The onset of a fast (∼0.5 μs) reconstructive transformation to graphite occurs near 17 GPa. The graphite recovered from 27 GPa and about 900 K is relatively well ordered with La = 100 Å. Above 50 GPa a continuous transformationto an amorphous state is observed in recovered specimens. A transparent, metastable carbon phase was recovered from thin films of C60, shocked to 69 GPa and 2200 K and then rapidly quenched to 1000 K. The selected area diffraction patterns indicate thatthe metastable carbon contains an amorphous diamond and n-diamond. Under hydrostatic compressions C60 molecules transform reversibly to a semi-transparent phase in the pressure range of 15-25 GPa with a large pressure hysteresis. The high pressure phaseconsists of interconnected strongly interacting C60 agglomerates, or networksof fullerenes, whose stability continuously increases with increase of pressure. Above 27 GPa the transition becomes irreversible, and the material recovered from high pressureis metastable and diamond-like at ambient conditions. These pressure-induced transitions are explained in terms of nr-electron rehybridization between C60 molecules, which occurs at substantially decreased intermolecular distances.

scholarly journals The Virial Effect—Applications for SF6 and CH4 Thermal Plasmas

2019 ◽  
Vol 9 (5) ◽  
pp. 929
Author(s):  
Andriniaina Harry Solo ◽  
Pierre Freton ◽  
Jean-Jacques Gonzalez
Keyword(s):  
High Pressure ◽  
Pressure Range ◽  
High Pressures ◽  
Local Thermodynamic Equilibrium ◽  
Good Alternative ◽  
Mass Action ◽  
Lennard Jones ◽  
Engineering Data ◽  
Large Pressure ◽  
Mass Action Law

A tool based on the mass action law was developed to calculate plasma compositions and thermodynamic properties for pure gases and mixtures, assuming a local thermodynamic equilibrium for pressures of up to 300 bar. The collection of the data that was necessary for tool calculation was automated by another tool that was written using Python, and the formats for the model were adapted directly from the NIST and JANAF websites. In order to calculate the plasma compositions for high pressures, virial correction was introduced. The influences of the parameters that were chosen to calculate the Lennard–Jones (12-6) potential were studied. The results at high pressure show the importance of virial correction for low temperatures and the dependence of the dataset used. Experimental data are necessary to determine a good dataset, and to obtain interaction potential. However, the data available in the literature were not always provided, so they are not well-adapted to a large pressure range. Due to this lack, the formulation provided by L. I. Stiel and G. Thodos (Journal of Chemical and Engineering Data, vol. 7, 1962, p. 234–236) is a good alternative when the considered pressure is not close to the critical point. The results may depend strongly on the system studied: examples using SF6 and CH4 plasma compositions are given at high pressure.

Microstructure of YBa2Cu3O7-x thin films deposited by dc sputtering

1989 ◽  
Vol 47 ◽  
pp. 172-173
Author(s):  
O. Eibl ◽  
G. Gieres ◽  
H. Behner
Keyword(s):  
Thin Films ◽  
Cross Sections ◽  
Intermediate Layer ◽  
Amorphous State ◽  
Critical Currents ◽  
Dc Sputtering ◽  
State Process ◽  
Diffraction Patterns ◽  
Film Substrate ◽  
Substrate Temperatures

The microstructure of high-Tc YBa2Cu3O7-X thin films deposited by DC-sputtering on SrTiO3 substrates was analysed by TEM. Films were either (i) deposited in the amorphous state at substrate temperatures < 450°C and crystallised by a heat treatment at 900°C (process 1) or (ii) deposited at around 740°C in the crystalline state (process 2). Cross sections were prepared for TEM analyses and are especially useful for studying film substrate interdiffusion (fig.1). Films deposited in process 1 were polycristalline and the grain size was approximately 200 nm. Films were porous and the size of voids was approximately 100 nm. Between the SrTiO3 substrate and the YBa2Cu3Ox film a densly grown crystalline intermediate layer approximately 150 nm thick covered the SrTiO3 substrate. EDX microanalyses showed that the layer consisted of Sr, Ba and Ti, however, did not contain Y and Cu. Crystallites of the layer were carefully tilted in the microscope and diffraction patterns were obtained in five different poles for every crystallite. These patterns were consistent with the phase (Ba1-XSrx)2TiO4. The intermediate layer was most likely formed during the annealing at 900°C. Its formation can be understood as a diffusion of Ba from the amorphously deposited film into the substrate and diffusion of Sr from the substrate into the film. Between the intermediate layer and the surface of the film the film consisted of YBa2Cu3O7-x grains. Films prepared in process 1 had Tc(R=0) close to 90 K, however, critical currents were as low as jc = 104A/cm2 at 77 K.

DFT study of pressure effects in molecular crystal 4,10-dinitro-2,6,8,12-tetraoxa-4,10-diazatetracyclo-[5.5.0.05,903,11]-dodecane

2014 ◽  
Vol 92 (7) ◽  
pp. 616-624 ◽  
Author(s):  
Zhichao Liu ◽  
Qiong Wu ◽  
Weihua Zhu ◽  
Heming Xiao
Keyword(s):  
High Pressure ◽  
Energy Loss ◽  
Loss Function ◽  
Density Functional ◽  
Pressure Range ◽  
Blue Shift ◽  
Pressure Effects ◽  
Ambient Conditions ◽  
Energy Loss Function ◽  
Electron Transitions

Density functional theory was used to study the structural, electronic, and optical properties of crystalline 4,10-dinitro-2,6,8,12-tetraoxa-4,10-diazatetracyclo-[5.5.0.05,903,11]-dodecane (TEX) under hydrostatic pressure. The results indicate that there is a displacive transition in TEX under compression that has never been found in experiments. As the pressure increases, the band gap gradually decreases but presents an abnormal increase at 61 GPa, called the structural transition; moreover, the gap reduction is more pronounced in the low-pressure range compared with the high-pressure range. An analysis of density of states shows that the electronic delocalization in TEX is enhanced gradually under the influence of pressure. The peaks of the imaginary parts of the dielectric functions, energy-loss function, and reflectivity may come mainly from the electron transitions between the oxygen 2p and nitrogen 2p states. The electron energy-loss function presents a blue shift under compression. TEX has relatively higher optical activity at high pressure than at ambient conditions.

Structural characterization of a new high-pressure phase of GaAsO4

2006 ◽  
Vol 62 (6) ◽  
pp. 1019-1024 ◽  
Author(s):  
David Santamaría-Pérez ◽  
Julien Haines ◽  
Ulises Amador ◽  
Emilio Morán ◽  
Angel Vegas
Keyword(s):  
Crystal Structure ◽  
High Pressure ◽  
High Pressures ◽  
Ambient Conditions ◽  
Hexagonal Cell ◽  
Octahedral Sites ◽  
New Phase ◽  
Pressure Phase

As in SiO2 which, at high pressures, undergoes the α-quartz → stishovite transition, GaAsO4 transforms into a dirutile structure at 9 GPa and 1173 K. In 2002, a new GaAsO4 polymorph was found by quenching the compound from 6 GPa and 1273 K to ambient conditions. The powder diagram was indexed on the basis of a hexagonal cell (a = 8.2033, c = 4.3941 Å, V = 256.08 Å3), but the structure did not correspond to any known structure of other AXO4 compounds. We report here the ab initio crystal structure determination of this hexagonal polymorph from powder data. The new phase is isostructural to β-MnSb2O6 and it can be described as a lacunary derivative of NiAs with half the octahedral sites being vacant, but it also contains fragments of the rutile-like structure.

Phase transitions of BaCO3 at high pressures

2008 ◽  
Vol 72 (2) ◽  
pp. 659-665 ◽  
Author(s):  
S. Ono ◽  
J. P. Brodholt ◽  
G. D. Price
Keyword(s):  
Phase Transition ◽  
Experimental Study ◽  
High Pressure ◽  
Phase Transitions ◽  
Bulk Modulus ◽  
First Principles ◽  
High Pressures ◽  
Ambient Conditions ◽  
The Stability ◽  
Previous Experimental Study

AbstractFirst-principles simulations and high-pressure experiments were used to study the stability of BaCO3 carbonates at high pressures. Witherite, which is orthorhombic and isotypic with CaCO3 aragonite, is stable at ambient conditions. As pressure increases, BaCO3 transforms from witherite to an orthorhombic post-aragonite structure at 8 GPa. The calculated bulk modulus of the post-aragonite structure is 60.7 GPa, which is slightly less than that from experiments. This structure shows an axial anisotropicc ompressibility and the a axis intersects with the c axis at 70 GPa, which implies that the pressure-induced phase transition reported in previous experimental study is misidentified. Although a pyroxene-like structure is stable in Mg- and Ca-carbonates at pressures >100 GPa, our simulations showed that this structure does not appear in BaCO3.

A Study for N2 Coherent Anti-Stokes Raman Spectroscopy Thermometry at High Pressure

1983 ◽  
Vol 37 (6) ◽  
pp. 508-512 ◽  
Author(s):  
Haruhiko Kataoka ◽  
Shiro Maeda ◽  
Chiaki Hirose ◽  
Koichi Kajiyama
Keyword(s):  
Raman Spectroscopy ◽  
High Pressure ◽  
High Temperature ◽  
Pressure Range ◽  
High Pressures ◽  
Band Width ◽  
Maximum Height ◽  
Temperature Determination ◽  
Engine Cylinder ◽  
Anti Stokes

N2 coherent anti-Stokes Raman spectroscopy (CARS) thermometry over a pressure range 1 to 50 atm has been studied. The CARS profile at high pressure and high temperature was recorded by using the ignition inside a running engine cylinder. The observed Q-branch profile was theoretically fitted by incorporating the collisional narrowing effect, serving for the temperature determination at various pressures. Because of the narrowing effect, the apparent band width showed little change with pressure above 5 atm in general. It has been suggested that the band width at 1/5 of the maximum height can be a useful measure of temperature, while the usual half-width turns out to be hardly practicable at high pressures.

scholarly journals Compressibility of synthetic Mg-Al tourmalines to 60 GPa

2019 ◽  
Vol 104 (7) ◽  
pp. 1005-1015 ◽  
Author(s):  
Eleanor J. Berryman ◽  
Dongzhou Zhang ◽  
Bernd Wunder ◽  
Thomas S. Duffy
Keyword(s):  
High Pressure ◽  
Ring Structure ◽  
Primary Control ◽  
Ambient Conditions ◽  
Cell Parameters ◽  
Al Content ◽  
Tour Maline ◽  
Diamond Anvil ◽  
Diffraction Patterns ◽  
Volume Equation

Abstract High-pressure single-crystal X-ray diffraction patterns on five synthetic Mg-Al tourmalines with near end-member compositions [dravite NaMg3Al6Si6O18(BO3)3(OH)3OH, K-dravite KMg3Al6Si6O18(BO3)3(OH)3OH, magnesio-foitite □(Mg2Al)Al6Si6O18(BO3)3(OH)3OH, oxy-uvite CaMg3Al6Si6O18(BO3)3(OH)3O, and olenite NaAl3Al6Si6O18(BO3)3O3OH, where □ represents an X-site vacancy] were collected to 60 GPa at 300 K using a diamond-anvil cell and synchrotron radiation. No phase transitions were observed for any of the investigated compositions. The refined unit-cell parameters were used to constrain third-order Birch-Murnaghan pressure-volume equation of states with the following isothermal bulk moduli (K0 in GPa) and corresponding pressure derivatives (K0′ = ∂K0/∂P)T: dravite K0 = 97(6), K0′ = 5.0(5); K-dravite K0 = 109(4), K0′ = 4.3(2); oxy-uvite K0 = 110(2), K0′ = 4.1(1); magnesio-foitite K0 = 116(2), K0′ = 3.5(1); olenite K0 = 116(6), K0′ = 4.7(4). Each tour-maline exhibits highly anisotropic behavior under compression, with the c axis 2.8–3.6 times more compressible than the a axis at ambient conditions. This anisotropy decreases strongly with increasing pressure and the c axis is onlŷ14% more compressible than the a axis near 60 GPa. The octahedral Y- and Z-sites' composition exerts a primary control on tourmaline's compressibility, whereby Al content is correlated with a decrease in the c-axis compressibility and a corresponding increase in K0 and K0′. Contrary to expectations, the identity of the X-site-occupying ion (Na, K, or Ca) does not have a demonstrable effect on tourmaline's compression curve. The presence of a fully vacant X site in magnesio-foitite results in a decrease of K0′ relative to the alkali and Ca tourmalines. The decrease in K0′ for magnesio-foitite is accounted for by an increase in compressibility along the a axis at high pressure, reflecting increased compression of tourmaline's ring structure in the presence of a vacant X site. This study highlights the utility of synthetic crystals in untangling the effect of composition on tourmaline's compression behavior.

Monocrystalline and Polycrystalline Thin Films Formed by Cobalt Ion Implantation in the Organic Substrate (Polyester)

1994 ◽  
Vol 343 ◽  
Author(s):  
A. L. Stepanov ◽  
R. I. Khaibullin ◽  
S. N. Abdullin ◽  
Yu. N. Osin ◽  
I. B. Khaibullin
Keyword(s):  
Thin Films ◽  
Electron Diffraction ◽  
Ion Implantation ◽  
Amorphous State ◽  
Organic Substrate ◽  
Crystalline Lattice ◽  
Cobalt Ion ◽  
Polycrystalline Thin Films ◽  
Transmission Electron ◽  
Diffraction Patterns

ABSTRACTThe structure and phase composition of thin films formed by 40 KeV cobalt ion implantation into organic substrate (polyester) were studied by transmission electron microscopy in conjunction with electron diffraction. Varying current density and dose implantation over the range 0.3×1016 – 2.4×1017 cm-2 we obtained island-like cobalt films of different type as well as labyrinth-like structure at the highest dose value. The granulometric and morphologic parameters were derived from the micrographs of the investigated films. Both amorphous state and α-Co crystalline lattice of cobalt granules were established from electron diffraction patterns of synthesized films. Along with discontinuous films, we formed monocrystalline plates of α-phase cobalt under the determined implantation regimes and conditions. Cross-section images of synthesized films showed that films are of about 300 Å thick and buried at the depth of 150 Å from the principal surface of the polyester.

X-ray diffraction study of HgBa2CuO4+δ at high pressures

1997 ◽  
Vol 12 (2) ◽  
pp. 106-112
Author(s):  
Eduardo J. Gonzalez ◽  
Winnie Wong-Ng ◽  
Gasper J. Piermarini ◽  
Christian Wolters ◽  
Justin Schwartz
Keyword(s):  
High Pressure ◽  
Bulk Modulus ◽  
Pressure Range ◽  
High Pressures ◽  
Anisotropy Ratio ◽  
X Ray Diffraction ◽  
X Ray ◽  
Anisotropic Elastic ◽  
High Pressure Study

An in situ high pressure study using energy dispersive X-ray diffraction has been carried out on the polycrystalline high-Tc superconductor, HgBa2CuO4+δ (Hg-1201), to study its phase stability under pressure and also to measure its compressibility and bulk modulus. No evidence of pressure-induced polymorphism was found in the pressure range investigated, i.e., from 0.1 MPa (1 atm) to 5 GPa. The compound exhibited anisotropic elastic properties. The axial compressibility along the c axis was measured to be (3.96±0.35)×10−3GPa−1 and along the a axis (3.42±0.13)×10−3GPa−1, corresponding to an anisotropy ratio of 1.16±0.11. The bulk modulus was determined to be (94.7±4.2) GPa and, assuming a Poisson's ratio of 0.2, Young's modulus was estimated to be (170±8) GPa.

Seismic parameter φ: Computation at very high pressure from laboratory data

1966 ◽  
Vol 56 (3) ◽  
pp. 725-731
Author(s):  
Orson L. Anderson
Keyword(s):  
High Pressure ◽  
Bulk Modulus ◽  
Ultrasonic Velocity ◽  
Pressure Range ◽  
High Pressures ◽  
Equations Of State ◽  
Laboratory Data ◽  
Second Derivative ◽  
Velocity Measurements ◽  
Very High

abstract By using the accuracy inherent in ultrasonic velocity measurements taken at pressures less than 10 kb, the seismic parameter φ=vp2−(43)vS2 can be computed at very high pressures. The equation used requires the assumption that the second derivative with respect to pressure of the bulk modulus be negligible at all pressures considered. This assumption is checked by computing the compression (V/V0) in the pressure range by equations of state using the assumption, and comparing the resulting values with measured compression. Illustrations are given for MgO and Al2O3.

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