The effect of crystal symmetry on field ion images of ordered alloys.
Crystal symmetry effect on field ion images of ordered alloys noting crystal structure definition by point lattice
Hren, J. J.↗
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Crystal symmetry and macroscopic laws. II
Crystal time reversal symmetry for macroscopic laws determination, discussing spontaneous electric and magnetic moments and magnetically ordered systems
Callen, E.↗
Does the Anisotropy of the Intermolecular Interactions Determine the Protein Crystal Symmetry?
No abstract available
Petsev, D. N.↗
X-Ray Diffraction Analysis of NLO Crystals: Traditional Applications and More New Opportunities
Single crystal X-ray diffraction analysis is one of the more important methods for the molecular and crystal structure determination of matter and therefore it has a great importance in material science including design and engineering of different compounds with non-linear optical (NLO) properties. It was shown in our previous publications that this method provides unique information about molecular structure of NLO compounds, their crystal symmetry and crystal packing arrays, molecular conformation and geometries and many other structural and electronic characteristics that are important for understanding the nature of NLO properties of solids. A very new application of the X-ray diffraction method is related to analysis of the electron density distribution p(r) in crystals and some of its characteristics (atomic and group charges, dipole and higher multipole moments, etc.), that may be obtained directly form the diffraction measurements. In the present work, we will discuss our preliminary low temperature high-resolution X-ray data for the m-nitroaniline (mNA) single crystal (VI). This is one of the "classical" organic NLO materials and electron density distribution analysis in this simple compound has a great scientific interest.
Antipin, Mikhail Yu.↗
Sound velocity anisotropy in cubic crystals
Simple analytical expressions may be derived for sound velocities in cubic crystals by using lattice harmonics or functions which are invariant under the crystal symmetry operations. These expressions are in good agreement with the exact results for typical crystals such as metallic iron and potassium fluoride.
Tsang, T.↗
Sound velocity anisotropy in cubic crystals
Simple analytical expressions may be derived for sound velocities in cubic crystals by using lattice harmonics or functions which are invariant under the crystal symmetry operations. These expressions are in good agreement with the exact results for typical crystals such as metallic iron and potassium fluoride.
Tsang, T.↗
The Nucleation and Growth of Protein Crystals
Obtaining crystals of suitable size and high quality continues to be a major bottleneck in macromolecular crystallography. Currently, structural genomics efforts are achieving on average about a 10% success rate in going from purified protein to a deposited crystal structure. Growth of crystals in microgravity was proposed as a means of overcoming size and quality problems, which subsequently led to a major NASA effort in microgravity crystal growth, with the agency also funding research into understanding the process. Studies of the macromolecule crystal nucleation and growth process were carried out in a number of labs in an effort to understand what affected the resultant crystal quality on Earth, and how microgravity improved the process. Based upon experimental evidence, as well as simple starting assumptions, we have proposed that crystal nucleation occurs by a series of discrete self assembly steps, which 'set' the underlying crystal symmetry. This talk will review the model developed, and its origins, in our laboratory for how crystals nucleate and grow, and will then present, along with preliminary data, how we propose to use this model to improve the success rate for obtaining crystals from a given protein.
Pusey, Marc↗
Tetragonal Lysozyme Nucleation and Crystal Growth: The Role of the Solution Phase
Lysozyme, and most particularly the tetragonal form of the protein, has become the default standard protein for use in macromolecule crystal nucleation and growth studies. There is a substantial body of experimental evidence, from this and other laboratories, that strongly suggests this proteins crystal nucleation and growth is by addition of associated species that are preformed by standard reversible concentration-driven self association processes in the bulk solution. The evidence includes high resolution AFM studies of the surface packing and of growth unit size at incorporation, fluorescence resonance energy transfer measurements of intermolecular distances in dilute solution, dialysis kinetics, and modeling of the growth rate data. We have developed a selfassociation model for the proteins crystal nucleation and growth. The model accounts for the obtained crystal symmetry, explains the observed surface structures, and shows the importance of the symmetry obtained by self-association in solution to the process as a whole. Further, it indicates that nucleation and crystal growth are not distinct mechanistically, but identical, with the primary difference being the probability that the particle will continue to grow or dissolve. This model also offers a possible mechanism for fluid flow effects on the growth process and how microgravity may affect it. While a single lysozyme molecule is relatively small (M.W. = 14,400), a structured octamer in the 4(sub 3) helix configuration (the proposed average sized growth unit) would have a M.W. = 115,000 and dimensions of 5.6 x 5.6 x 7.6 nm. Direct AFM measurements of growth unit incorporation indicate that units as wide as 11.2 nm and as long as 11.4 nm commonly attach to the crystal. These measurements were made at approximately saturation conditions, and they reflect the sizes of species that both added or desorbed from the crystal surface. The larger and less isotropic the associated species the more likely that it will be oriented to some degree in a flowing boundary layer, even at the low flow velocities measured about macromolecule crystals. Flow-driven effects resulting in misorientation upon addition to and incorporation into the crystal need only be a small fraction of a percentage to significantly affect the resulting crystal. One Earth, concentration gradient driven flow will maintain a high interfacial concentration, i.e., a high level (essentially that of the bulk solution) of solute association at the interface and higher growth rate. Higher growth rates mean an increased probability that misaligned growth units are trapped by subsequent growth layers before they can be desorbed and try again, or that the desorbing species will be smaller than the adsorbing species. In microgravity the extended diffusive boundary layer will lower the interfacial concentration. This results in a net dissociation of aggregated species that diffuse in from the bulk solution, i.e., smaller associated species, which are more likely able to make multiple attempts to correctly bind, yielding higher quality crystals.
Pusey, Marc L.↗
An Alternative Hypothesis for How Microgravity Improves Macromolecular Crystal Quality
There is a substantial body of experimental evidence, from this and other laboratories, that strongly suggests that for many proteins crystal nucleation and growth is by addition of associated species that are preformed by reversible concentration-driven self association processes in the bulk solution. We have developed a self-association model for the crystal nucleation and growth of the protein chicken egg lysozyme. The model accounts for the obtained crystal symmetry, explains the observed surface structures, and shows the importance of the symmetry obtained by self-association in solution to the process as a whole. This model also offers a possible mechanism for fluid flow effects on the growth process and how microgravity may affect it. While a single lysozyme molecule is relatively small an octamer in the 43 helix configuration (the proposed average sized growth unit) would have a M.W. approx. 115,000 and dimensions of 5.6 x 5.6 x 7.6 nm. Direct AFM measurements of growth unit incorporation indicate that units as wide as 11.2 nm and as long as 11.4 nm (a 24-mer) commonly attach to the crystal. AFM results from Weichmann et al. (Ultramicroscopy 86, 159-166, 2001) suggest that associated species of up to 40-mers in size add to the (101) faces. These measurements reflect the sizes of units that both added and desorbed from the crystal surface. The larger and less isotropic the associated species the more likely that it will be oriented to some degree in a flowing boundary layer, even at the low flow velocities measured about macromolecule crystals. On Earth, concentration gradient driven flow will maintain a high interfacial concentration, i.e., a high level (essentially that of the bulk solution) of solute association at the interface and higher growth rate. Higher growth rates mean an increased probability that misaligned growth units are trapped by subsequent growth layers before they can be desorbed and try again, or that the desorbing species is more likely to be smaller than the adsorbing species. In microgravity the extended diffusive boundary layer will lower the interfacial concentration. This results in a net dissociation of aggregated species that diffuse in from the bulk solution, i.e., smaller associated species, which are more likely able to make multiple attempts to correctly bind, yielding higher quality crystals.
Pusey, Marc↗
The alkaline earth intercalates of molybdenum disulfide
Molybdenum disulfide has been intercalated with calcium and strontium by means of the liquid ammonia technique. Chemical, X-ray, and superconductivity data are presented. The X-ray data reveal a lowering of crystal symmetry and increase of complexity of the structure upon intercalation with the alkaline earth metals. The Ca and Sr intercalates start to superconduct at 4 and 5.6 K, respectively, and show considerable anisotropy regarding the critical magnetic field.
Somoano, R. B.↗
Magnetism and superconductivity of some Tl-Cu oxides
Many copper oxide based Thallium compounds have now been discovered. In comparison to the Bi-compounds, the Tl-system shows a richer diversity; viz., High Temperature Superconductors (HTSC) can be obtained with either one or two Tl-0 layers (m = 1,2); also, the triple-digit phases are easier to synthesize. The value of d, oxygen stoichiometry, is critical to achieving superconductivity. The Tl system is robust to oxygen loss; Tl may be lost or incorporated by diffusion. A diffusion coefficient equal to 10 ms at 900 C was determined. Both ortho-rhombic and tetragonal structures are evidenced, but HTSC behavior is indifferent to the crystal symmetry. This system has the highest T(sub c) confirmed. T(sub c) generally increases with p, the number of CuO layers, but tends to saturate at p = 3. Zero resistance as high as 125K has been observed. Most of these HTSC's are hole type, but the Ce-doped specimens may be electronic. The magnetic aspects were studied; because in addition to defining the perfectly diamagnetic ground state as in the conventional superconductors, magnetism of the copper oxides show a surprising variety. This is true of both the normal and the superconducting states. Also, due to the large phonon contribution to the specific heat at the high T(sub c) accurate thermal measurement of important parameters such as the sp. heat jump, electronic density of states, D(Ef) and coherence length are uncertain, and thus, are estimated from the magnetic results. Results from the Tl-system CuO, LaBaCuO, 120 and the Bi-CuO compounds are discussed. The emphasis is on the role of magnetism in the TlCuO HTSC, but technological aspects are also pointed out.
Datta, Timir↗
Effects of crystal-melt interfacial energy anisotropy on dendritic morphology and growth kinetics
Morphological and kinetic studies of succinonitrile, a BCC crystal with a low (0.5 percent) anisotropy and pivalic acid, and FCC crystal with relatively large (5 percent) anisotropy in solid-liquid interfacial energy, show clearly that anisotropy in the solid-liquid interfacial energy does not affect the tip radius-velocity relationship, but has a profound influence on the tip region and the rate of amplification of branching waves. Anisotropy of the solid-liquid interfacial energy may be one of the key factors by which the microstructural characteristics of cast structures reflect individual material behavior, especially crystal symmetry.
Glicksman, M. E.↗
Magnetism and superconductivity of some Tl-Cu oxides
Many copper oxide based Thallium compounds are now known. In comparison to the Bi-compounds, the Tl-system shows a richer diversity; i.e., High Temperature Superconductors (HTSC) can be obtained with either one or two Tl-0 layers (m = 1,2); also, the triple-digit phases are easier to synthesize. The value of d, oxygen stoichiometry, is critical to achieving superconductivity. The Tl system is robust to oxygen loss; Tl may be lost or incorporated by diffusion. A diffusion coefficient equal to 10 ms at 900 C was determined. Both ortho-rhombic and tetragonal structures are found, but HTSC behavior is indifferent to the crystal symmetry. This system has the highest T(sub c) confirmed. T(sub c) generally increases with p, the number of CuO layers, but tends to saturate at p = 3. Zero resistance was observed at temperatures as great as 125 K. Most of these HTSC's are hole type, but the Ce-doped specimens may be electronic. The magnetic aspects were studied; because in addition to defining the perfectly diamagnetic ground state as in conventional superconductors, magnetism of the copper oxides show a surprising variety. This is true of both the normal and the superconducting states. Also, due to the large phonon contribution to the specific heat at the high T(sub c) jump, electronic density of states, D(Ef), and coherence length are uncertain, and thus, are estimated from the magnetic results. Results from the Tl-system CuO, LaBaCuO,120 and the Bi-CuO compounds are discussed. The emphasis is on the role of magnetism in the Tl-CuO HTSC, but technological aspects are also pointed out.
Datta, Timir↗
XRD, TEM, IR, Raman and NMR Spectroscopy of In Situ Crystallization of Lithium Disilicate Glass
The structure of a Li2O-2SiO2 (LS2) glass was investigated as a function of pressure and temperature up to 6 GPa and 750 C respectively, using XRD, TEM, IR, Raman and NMR spectroscopy. Glass densified at 6 GPa has an average Si-O-Si bond angle approx.7deg lower than that found in glass processed at 4.5 GPa. At 4.5 GPa, lithium disilicate crystallizes from the glass, while at 6 GPa a new high pressure form of lithium metasilicate crystallizes. The new phase, while having lithium metasilicate crystal symmetry, contains at least 4 different Si sites. NMR results for 6 GPa sample indicate the presence of Q4 species with (Q(sup 4))Si-O-Si(Q(sup 4)) bond angles of approx.157deg. This is the first reported occurrence of Q(sup 4) species with such large bond angles in alumina free alkali silicate glass. No five- or six- coordinated Si are found.
Fuss, T.↗
Elastic Constants of Solids and Fluids with Initial Pressure via a Unified Approach Based on Equations-of-State
The second and third-order Brugger elastic constants are obtained for liquids and ideal gases having an initial hydrostatic pressure p(sub 1). For liquids the second-order elastic constants are C(sub 11) = A + p(sub 1), C(sub 12) = A -- p(sub 1), and the third-order constants are C(sub 111) = --(B + 5A + 3p(sub 1)), C(sub 112) = --(B + A -- p(sub 1)), and C(sub 123) = A -- B -- p1, where A and B are the Beyer expansion coefficients in the liquid equation of state. For ideal gases the second order constants are C(sub 11) = p(sub 1)gamma + p9sub 1), C(sub 12) = p(sub 1)gamma -- p(sub 1), and the third-order constants are C(sub 111) = p(sub 1)(gamma(2) + 4gamma + 3), C(sub 112) = --p(sub 1)(gamma(2) -- 1), and C(sub 123) = --p(sub 1) (gamma(2) -- 2gamma + 1), where gamma is the ratio of specific heats. The inequality of C(sub 11) and C(sub 12) results in a nonzero shear constant C(sub 44) = (1/2)(C(sub 11) C(sub 12)) = p(sub 1) for both liquids and gases. For water at standard temperature and pressure the ratio of terms p1/A contributing to the second-order constants is approximately 4.3 x 10(-5). For atmospheric gases the ratio of corresponding terms is approximately 0.7. Analytical expressions that include initial stresses are derived for the material 'nonlinearity parameters' associated with harmonic generation and acoustoelasticity for fluids and solids of arbitrary crystal symmetry. The expressions are used to validate the relationships for the elastic constants of fluids.
Cantrell, John H.↗
Chiral Symmetry Breaking in Crystal Growth: Is Hydrodynamic Convection Relevant?
The effects of mechanical stirring on nucleation and chiral symmetry breaking have been investigated for a simple inorganic molecule, sodium chlorate (NaClO3). In contrast to earlier findings, our experiment suggests that the symmetry breaking may have little to do with hydrodynamic convection. Rather the effect can be reasonably accounted for by mechanical damage to incipient crystals. The catastrophic events, creating numerous small 'secondary' crystals, produce statistical domination of one chiral species over the other. Our conclusion is supported by a number of observations using different mixing mechanisms.
Martin, B.↗
Crystalline structure and symmetry dependence of acoustic nonlinearity parameters
A quantitative measure of elastic wave nonlinearity in crystals is provided by the acoustic nonlinearity parameters. The nonlinearity parameters are defined for arbitrary propagation modes for solids of arbitrary crystalline symmetry and are determined along the pure mode propagation directions for 33 crystals of cubic symmetry from data reported in the literature. The magnitudes of the nonlinearity parameters are found to exhibit a strong dependence on the crystalline structure and symmetries associated with the modal direction in the solid. Calculations based on the Born-Mayer potential for crystals having a dominant repulsive contribution to the elastic constants from the interatomic pair potential suggest that the origin of the structure dependence is associated with the shape rather than the strength of the potential. Considerations based on variations in crystal symmetry during loading along pure mode propagation directions of face-centered-cubic solids provide a qualitative explanation for the dependence of the acoustic nonlinearity parameters on modal direction.
Cantrell, John H.↗
The Crystal and Molecular Structure of an Asymmetric Diacetylene Monomer, 6-(2-methyl-4-nitroanilino)-2,4-hexadiyne-1-ol
The crystal and molecular structure of an asymmetric diacetylene monomer has been determined from x-ray diffraction data. The crystals, obtained from an acetone/pentane solution, are orthorhombic, Fdd2 with Z = 16 in a unit cell having dimensions of a = 42.815(6) A, b = 22.224(5) A, c = 4.996(l) A. The structure was solved by direct methods and refined by least- squares techniques to an R(sub F) of 6.4% for 988 reflections and 171 variables. The diacetylene chains are disposed in the unit cell in a complex manner in order to satisfy the hydrogen- bonding, crystal packing, and symmetry requirements of the system. The solid state polymerization mechanism is discussed with respect to the geometric disposition of the diacetylene chains. These chains are far apart and incorrectly oriented with respect to each other to permit polymerization in the crystal by means of 1,4-addition, consistent with the Baughman mechanistic model.
Vlasse, Marcus↗