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1.
Monte Carlo and molecular dynamics methods have been used to study the shearing behavior of an atomic fluid between two plane-parallel solid surfaces having the face-centered cubic (100) structure. A distorted, face-centered cubic solid can form epitaxially between surfaces that are separated by distances of one to five atomic diameters. Under these conditions a critical stress must be overcome to initiate sliding of the surfaces over one another at fixed separation, temperature, and chemical potential. As sliding begins, a layer of solid exits the space between the surfaces and the remaining layers become fluid. 相似文献
2.
Zhu Q Zhou O Coustel N Vaughan GB McCauley JP Romanow WJ Fischer JE Smith AB 《Science (New York, N.Y.)》1991,254(5031):545-548
Powder x-ray diffraction at 300 K on equilibrated samples of several nominal compositions chi in Rb(chi)C(60) is reported. In addition to the face-centered cubic (fcc) (chi = 3, superconducting), body-centered tetragonal (chi = 4), and body-centered cubic (bcc) (chi = 6) stoichiometric phases, direct evidence for a dilute fcc doped phase, 0 x c 相似文献
3.
Mezger M Schröder H Reichert H Schramm S Okasinski JS Schöder S Honkimäki V Deutsch M Ocko BM Ralston J Rohwerder M Stratmann M Dosch H 《Science (New York, N.Y.)》2008,322(5900):424-428
Room-temperature ionic liquids (RTILs) are promising candidates for a broad range of "green" applications, for which their interaction with solid surfaces plays a crucial role. In this high-energy x-ray reflectivity study, the temperature-dependent structures of three ionic liquids with the tris(pentafluoroethyl)trifluorophosphate anion in contact with a charged sapphire substrate were investigated with submolecular resolution. All three RTILs show strong interfacial layering, starting with a cation layer at the substrate and decaying exponentially into the bulk liquid. The observed decay length and layering period point to an interfacial ordering mechanism, akin to the charge inversion effect, which is suggested to originate from strong correlations between the unscreened ions. The observed layering is expected to be a generic feature of RTILs at charged interfaces. 相似文献
4.
Vaughan GB Heiey PA Luzzi DE Ricketts-Foot DA McGhie AR Fischer JE Hui YW Smith AL Cox DE Romanow WJ Allen BH Coustel N McCauley JP Smith AB 《Science (New York, N.Y.)》1991,254(5036):1350-1353
The high-temperature structure of solvent-free C(70) has been determined with high-resolution x-ray powder difraction and electron microscopy. Samples crystallized from solution form hexagonal close-packed crystals that retain an appreciable amount of residual toluene, even after prolonged heating. Samples prepared by sublimation, which contain no detectable solvent, are primarily face-centered cubic with some admixture of a hexagonal phase. The relative volume of the hexagonal phase can be further reduced by annealing. The structures of both phases are described by a model of complete orientational disorder. The cubic phase contains an appreciable density of stacking faults along the [111] direction. 相似文献
5.
Dai X Savrasov SY Kotliar G Migliori A Ledbetter H Abrahams E 《Science (New York, N.Y.)》2003,300(5621):953-955
We constructed computer-based simulations of the lattice dynamical properties of plutonium using an electronic structure method, which incorporates correlation effects among the f-shell electrons and calculates phonon spectra at arbitrary wavelengths. Our predicted spectrum for the face-centered cubic delta phase agrees well with experiments in the elastic limit and explains unusually large shear anisotropy of this material. The spectrum of the body-centered cubic phase shows an instability at zero temperature over a broad region of the wave vectors, indicating that this phase is highly anharmonic and can be stabilized at high temperatures by its phonon entropy. 相似文献
6.
Pressure of 40,000 atmospheres at 25 degrees C induces a phase transformation in ytterbium metal; the face-centered cubic structure changes to body-centered cubic. The radius of the atom changes from 1.82 to 1.75 A. At the same time the atom's volume decreases by 11 percent and the volume, observed macroscopically, decreases 3.2 percent. 相似文献
7.
Lindenberg AM Larsson J Sokolowski-Tinten K Gaffney KJ Blome C Synnergren O Sheppard J Caleman C Macphee AG Weinstein D Lowney DP Allison TK Matthews T Falcone RW Cavalieri AL Fritz DM Lee SH Bucksbaum PH Reis DA Rudati J Fuoss PH Kao CC Siddons DP Pahl R Als-Nielsen J Duesterer S Ischebeck R Schlarb H Schulte-Schrepping H Tschentscher T Schneider J von der Linde D Hignette O Sette F Chapman HN Lee RW Hansen TN Techert S Wark JS Bergh M Huldt G van der Spoel D Timneanu N Hajdu J Akre RA Bong E 《Science (New York, N.Y.)》2005,308(5720):392-395
The motion of atoms on interatomic potential energy surfaces is fundamental to the dynamics of liquids and solids. An accelerator-based source of femtosecond x-ray pulses allowed us to follow directly atomic displacements on an optically modified energy landscape, leading eventually to the transition from crystalline solid to disordered liquid. We show that, to first order in time, the dynamics are inertial, and we place constraints on the shape and curvature of the transition-state potential energy surface. Our measurements point toward analogies between this nonequilibrium phase transition and the short-time dynamics intrinsic to equilibrium liquids. 相似文献
8.
Donev A Cisse I Sachs D Variano EA Stillinger FH Connelly R Torquato S Chaikin PM 《Science (New York, N.Y.)》2004,303(5660):990-993
Packing problems, such as how densely objects can fill a volume, are among the most ancient and persistent problems in mathematics and science. For equal spheres, it has only recently been proved that the face-centered cubic lattice has the highest possible packing fraction phi=pi/18 approximately 0.74. It is also well known that certain random (amorphous) jammed packings have phi approximately 0.64. Here, we show experimentally and with a new simulation algorithm that ellipsoids can randomly pack more densely-up to phi= 0.68 to 0.71 for spheroids with an aspect ratio close to that of M&M's Candies-and even approach phi approximately 0.74 for ellipsoids with other aspect ratios. We suggest that the higher density is directly related to the higher number of degrees of freedom per particle and thus the larger number of particle contacts required to mechanically stabilize the packing. We measured the number of contacts per particle Z approximately 10 for our spheroids, as compared to Z approximately 6 for spheres. Our results have implications for a broad range of scientific disciplines, including the properties of granular media and ceramics, glass formation, and discrete geometry. 相似文献
9.
Thermal conductivity of monolithic organic aerogels 总被引：1，自引：0，他引：1
Lu X Arduini-Schuster MC Kuhn J Nilsson O Fricke J Pekala RW 《Science (New York, N.Y.)》1992,255(5047):971-972
The total thermal conductivity lambda of resorcinol-formaldehyde aerogel monoliths has been measured as a function of density rho in the range from rho = 80 to 300 kilograms per cubic meter. A record-low conductivity value in air at 300 K of lambda approximately 0.012 watt per meter per kelvin was found for rho approximately 157 kilograms per cubic meter. Caloric measurements under variation of gas pressure as well as spectral infrared transmission measurements allowed the determination of solid conductivity, gaseous conductivity, and radiative conductivity as a function of density. The development of such low conductivity materials is of great interest with respect to the substitution of environmentally harmful insulating foams made from chlorofluorocarbons. 相似文献
10.
Molecular dynamics simulations of atomically thin, fluid films confined between two solid plates are described. For a broad range of parameters, a generic stick-slip motion is observed, consistent with the results of recent boundary lubrication experiments. Static plates induce crystalline order in the film. Stick-slip motion involves periodic shear-melting transitions and recrystllization of the film. Uniform motion occurs at high velocities where the film no longer has time to order. These results indicate that the origin of stick-slip motion is thermodynamic instability of the sliding state, rather than a dynamic instability as usually assumed. 相似文献
11.
An x-ray diffraction study of lead under pressure has shown that face-centered cubic structure transforms to the hexagonal close-packed structure at room temperature and a pressure of 130+/- 10 kilobars. The volume change for the transformation is -0.18+/- 0.06 cubic centimeter per mole. 相似文献
12.
WM Itano JJ Bollinger JN Tan B Jelenkovic X Huang DJ Wineland 《Science (New York, N.Y.)》1998,279(5351):686-689
Single crystals of a one-component plasma were observed by optical Bragg diffraction. The plasmas contained 10(5) to 10(6) single-positive beryllium-9 ions (9Be+) at particle densities of 10(8) to 10(9) per cubic centimeter. In approximately spherical plasmas, single body-centered cubic (bcc) crystals or, in some cases, two or more bcc crystals having fixed orientations with respect to each other were observed. In some oblate plasmas, a mixture of bcc and face-centered cubic ordering was seen. Knowledge of the properties of one-component plasma crystals is required for models of white dwarfs and neutron stars, which are believed to contain matter in that form. 相似文献
13.
Triton's polar caps are modeled as permanent nitrogen deposits hundreds of meters thick. Complex temperature variations on Triton's surface induce reversible transitions between the cubic and hexagonal phases of solid nitrogen, often with two coexisting propagating transition fronts. Subsurface temperature distributions are calculated using a two-dimensional thermal model with phase changes. The phase changes fracture the upper nitrogen layer, increasing its reflectivity and thus offering an explanation for the surprisingly high southern polar cap albedo (approximately 0.8) seen during the Voyager 2 flyby. The model has other implications for the phase transition phenomena on Triton, such as a plausible mechanism for the origin of geyser-like plume vent areas and a mechanism of energy transport toward them. 相似文献
14.
Lithium is found to transform from a body-centered cubic (bcc) to a face-centered cubic (fcc) structure at 6.9 gigapascals (69 kilobars) and 296 kelvin. The relative volume of the bcc structured lithium at 6.9 gigapascals is 0.718, and the fcc structure is 0.25 percent denser. The bulk modulus and its pressure derivative for the bcc structure are 11.57 gigapascals and 3.4, and for the fcc structure are 13.1 gigapascals and 2.8. Extrapolation of the bcc-fcc phase boundary and the melting curve indicate a triple point around 15 gigapascals and 500 kelvin. 相似文献
15.
Synthesis of monodisperse iron-platinum (FePt) nanoparticles by reduction of platinum acetylacetonate and decomposition of iron pentacarbonyl in the presence of oleic acid and oleyl amine stabilizers is reported. The FePt particle composition is readily controlled, and the size is tunable from 3- to 10-nanometer diameter with a standard deviation of less than 5%. These nanoparticles self-assemble into three-dimensional superlattices. Thermal annealing converts the internal particle structure from a chemically disordered face-centered cubic phase to the chemically ordered face-centered tetragonal phase and transforms the nanoparticle superlattices into ferromagnetic nanocrystal assemblies. These assemblies are chemically and mechanically robust and can support high-density magnetization reversal transitions. 相似文献
16.
X-ray Diffraction to 302 Gigapascals: High-Pressure Crystal Structure of Cesium Iodide 总被引：1，自引：0，他引：1
X-ray diffraction measurements have been carried out on cesium iodide (CsI) to 302 gigapascals with a platinum pressure standard. The results indicate that above 200 gigapascals CsI at 300 K has a hexagonal close-packed crystal structure with the ideal c/a ratio of 1.63 +/- 0.01. The crystal structure and pressure-volume relations converge at high pressure with those of solid xenon, which is isoelectronic with CsI. The results indicate a significant loss of ionic bonding in the hexagonal close-packed metallic phase of CsI at ultrahigh pressure. 相似文献
17.
The microscopic structure of oxygen confined in silica xerogels has been studied as a function of temperature. In large pores, a crystalline solid forms with a structure consistent with that of the bulk. The size of the crystallites is much larger than the pore size, indicating that cooperative effects among pores are important in freezing. As the pore size is decreased, a crossover occurs where solidification results in an amorphous phase in the pores. The resulting amorphous phase is solid but is less ordered than the liquid phase. 相似文献
18.
Predicting the strain hardening properties of crystals constitutes a long-standing challenge for dislocation theory. The main difficulty resides in the integration of dislocation processes through a wide range of time and length scales, up to macroscopic dimensions. In the present multiscale approach, dislocation dynamics simulations are used to establish a dislocation-based continuum model incorporating discrete and intermittent aspects of plastic flow. This is performed through the modeling of a key quantity, the mean free path of dislocations. The model is then integrated at the scale of bulk crystals, which allows for the detailed reproduction of the complex deformation curves of face-centered cubic crystals. Because of its predictive ability, the proposed framework has a large potential for further applications. 相似文献
19.
Three crystalline phases of xenon hexafluoride are based on tetrameric association of XeF(5)(+) and F(-) ions into eight-membered rings. Phase I (monoclinic, 8 XeF(6) units per cell) transforms at approximately 10 degrees C to phase II (orthorhombic, 16 XeF(6) units per cell), which in turn transforms at approximately -25 degrees C to phase 111 (monoclinic, 64 XeF(6) units per doubly primitive cell). The transformation from phase I to phase II requires gross reorientation of half of the tetramers in the structure. The transformation from phase II to phase III involves only an ordering of right-handed and left-handed configurations. 相似文献
20.
Detailed knowledge of the structure and dynamics of the materials that make up the earth is necessary for fundamental understanding of most geological processes. Nuclear magnetic resonance spectroscopy is beginning to play an important role in investigations of inorganic solid materials, as well as of liquids and organic compounds; it has already contributed substantially to our knowledge of minerals and rocks, compositionally simplified analogs of magmas, and the surfaces of silicate crystals. The technique is particularly useful for determining local structure and ordering state in crystals, glasses, and liquids, and is sensitive to atomic motion at the time scales of diffusion and viscosity in silicates. New techniques offer promise for increased resolution for quadrupolar nuclei and for extension of experiments to high temperature and pressure. 相似文献