Auxeticity of Yukawa Systems with Nanolayers in the (111) Crystallographic Plane

To investigate the interaction mechanism of PVA on the surface of HA, the molecular dynamics simulation was applied to simulate and calculate the binding energy between PVA of different monomers and HA crystallographic planes (001), (100) and (110), and then the mechanical properties and radial distribution function of the PVA/HA(110) system were calculated and analyzed. The results show that HA (110) has the higher binding energy with PVA than that of HA (001) and (100). The binding energy and the Young’s modulus of HA(110)/PVA system increase with the rising of PVA monomer number at the same crystallographic plane in a certain range, however, the descending trend takes place while monomers number reaching a certain value. This change trend is relating to the effective contact between two single components. By calculating the pair correlation function of HA(110)/PVA, there is a strong interaction between HA crystallographic plane (110) and PVA, it is mainly derived from the hydrogen bonds between O atoms of PVA and H atoms in HA crystal, besides, the ionic bonds interactions existing between OaandCa.

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The Crystal Molecular Structure of the Adduct of 2,2,2-Trifluoro-4,4,5,5-tetrakis(trifluoromethyl)-l,3,2A 5 -dioxaphospholane with Trimethylphosphine. A Strong P → P Coordinate Bond

Zeitschrift für Naturforschung B ◽

10.1515/znb-1978-1011 ◽

1978 ◽

Vol 33 (10) ◽

pp. 1102-1105 ◽

Cited By ~ 15

Author(s):

W. S. Sheldrick ◽

J. A. Gibson ◽

G.-V. Röschenthaler

Keyword(s):

Molecular Structure ◽

Bond Distance ◽

Ring System ◽

Crystallographic Plane ◽

Ring Conformation ◽

Orthorhombic Space Group ◽

Space Group ◽

Bond Lengths ◽

Coordinate Bond

Abstract The adduct of 2,2,2-trifluoro-4,4,5,5-tetrakis(trifluoromethyl)-1,3,2 A 5 -dioxaphospholane with trimethylphosphine crystallises in the orthorhombic space group Pbcm, Z = 4, with a - 11.018(2), b - 12.978(4), c= 11.607(2) Å at -120 °C. The perfluoropinacolyl ring system lies in a crystallographic plane of symmetry. This ring conformation and the very long endocyclic C-C bond and average C-CF3 distances of respectively 1.59(1) and 1.59(1) A are presumably a consequence of very short F···F steric contacts. The P→P bond distance of 2.234(5) is very short for a coordinate bond being only 0.01-0.03 A longer than that typically observed for a a-bond. The tr-bond lengths to the hexacoordinate phosphorus are influenced by the nature of the Zrans-bond in the octahedron.

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The Relation of Crystallographic Plane with Strength and Deformation Properties of High Purity Aluminum Single Crystals during Nanoindentation

Journal of the Japan Institute of Metals and Materials ◽

10.2320/jinstmet.73.95 ◽

2009 ◽

Vol 73 (2) ◽

pp. 95-102 ◽

Cited By ~ 2

Author(s):

Masashi Yoshida ◽

Tsunetaka Sumomogi ◽

Takao Kino ◽

Masahiro Okumiya ◽

Yoshiki Tsunekawa

Keyword(s):

Single Crystals ◽

High Purity ◽

Crystallographic Plane ◽

Deformation Properties ◽

Strength And Deformation ◽

High Purity Aluminum

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2-Bromo-5-methylpyridine

IUCrData ◽

10.1107/s2414314616000900 ◽

2016 ◽

Vol 1 (1) ◽

Author(s):

Mrittika Roy ◽

James A. Golen ◽

David R. Manke

Keyword(s):

Title Compound ◽

Crystallographic Plane ◽

Asymmetric Unit ◽

Π Interactions ◽

Compound C

The title compound, C6H6BrN, has half of a molecule in the asymmetric unit, as it sits on a crystallographic plane of symmetry. In the crystal, weak C—H...N interactions link the molecules, forming chains along [100]. No π–π interactions are observed.

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Orientation of Back Reflection Laue Photographs: A Semi-Automated Approach

Advances in X-ray Analysis ◽

10.1154/s037603080000820x ◽

1975 ◽

Vol 19 ◽

pp. 725-734 ◽

Cited By ~ 2

Author(s):

R. P. Goehner

Keyword(s):

Computer Simulation ◽

Single Crystals ◽

Stereographic Projection ◽

Crystallographic Plane ◽

Polycrystalline Materials ◽

Laue Pattern ◽

X Ray ◽

Lattice Constants ◽

Stereographic Triangle ◽

Back Reflection

Computer simulation of back reflection Laue patterns now provides the means to plot Laue patterns for any crystal system in any orientation. This capability makes it possible to determine, rapidly and accurately, the orientation of single crystals and large grains in polycrystalline materials even in cases where little or no symmetry is displayed in the Laue photograph. A set of standard Laue patterns is first simulated to cover the stereographic triangle of the crystal being studied. The Laue photograph obtained from the crystal, or grain, is compared with the set of simulated Laue patterns. The pattern most similar to the photograph is used to determine the (HKL) values of three Laue spots. The (HKL) values of these spots and half their angular separations from the x-ray beam, along with the lattice constants, are used by a computer program to calculate the (HKL) value of the crystallographic plane perpendicular to the x-ray beam. A simulated Laue pattern can now be obtained in exactly the same orientation and it can be drawn directly to the scale of the Laue photograph. Thus the validity of the orientation can be easily verified by direct comparison. The (HKL) value of the crystallographic plane perpendicular to the x-ray beam can also be used to plot a stereographic projection of the crystal poles. Therefore, the complete orientation of the crystal can be determined.

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Toward Innovative Hemocompatible Surfaces: Crystallographic Plane Impact on Platelet Activation

ACS Biomaterials Science & Engineering ◽

10.1021/acsbiomaterials.0c00609 ◽

2020 ◽

Vol 6 (12) ◽

pp. 6726-6736

Author(s):

Zümray V. Parlak ◽

Norina Labude ◽

Stephan Rütten ◽

Christian Preisinger ◽

Jonas Niessen ◽

...

Keyword(s):

Platelet Activation ◽

Crystallographic Plane

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Identification of the Miller indices of a crystallographic plane: a tutorial and a comprehensive review on fundamental theory, universal methods based on different case studies and matters needing attention

Nanoscale ◽

10.1039/d0nr03637d ◽

2020 ◽

Vol 12 (32) ◽

pp. 16657-16677

Author(s):

Shaodong Sun ◽

Xiaochuan Zhang ◽

Jie Cui ◽

Shuhua Liang

Keyword(s):

Case Studies ◽

Crystallographic Plane ◽

Fundamental Theory ◽

Comprehensive Review

A tutorial review on the identification of the Miller indices of a crystallographic plane is presented, which will be a beneficial theoretical reference for beginners focusing on the facet-dependent investigation of micro-/nanocrystals.

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