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Concept: Space group


This work demonstrates an anisotropic increase in resistivity with decreasing width in single crystal tungsten (W) nanowires having a height of 21 nm. Nanowire-widths were in the range of 15-451 nm, with the anisotropy observed for widths below 50 nm. The longitudinal directions of the nanowires coincided with the <100>, <110> and <111> orientations of the body centered cubic phase of W. The resistivity increase was observed to be minimized for the <111>-oriented single crystal nanowires, exhibiting a factor of two lower increase in resistivity at a width of ~15 nm, relative to the thin film resistivity (i.e., an infinitely wide wire). The observed anisotropy is attributed to crystallographic anisotropy of the Fermi velocity and the resultant anisotropy of the electron mean free path in W, and underscores the critical role of crystallographic orientation in nanoscale metallic conduction.

Concepts: Crystallography, Condensed matter physics, Orientation, Crystal system, Cubic crystal system, Coordination number, Atomic packing factor, Space group


This study was aimed to introduce a novel entry point for pedicle screw fixation in the thoracic spine and compare it with the traditional entry point. A novel entry point was found with the aim of improving accuracy, safety and stability of pedicle screw technique based on anatomical structures of the spine. A total of 76 pieces of normal thoracic CT images at the transverse plane and the thoracic pedicle anatomy of 6 cadaveric specimens were recruited. Transverse pedicle angle (TPA), screw length, screw placement accuracy rate and axial pullout strength of the two different entry point groups were compared. There were significant differences in the TPA, screw length, and the screw placement accuracy rate between the two groups (P<0.05). The maximum axial pullout strength of the novel entry point group was slightly larger than that of the traditional group. However, the difference was not significant (P>0.05). The novel entry point significantly improved the accuracy, stability and safety of pedicle screw placement. With reference to the advantages above, the new entry point can be used for spinal internal fixations in the thoracic spine.

Concepts: Vertebral column, Symmetry, Group, Group theory, Anatomy, Human anatomy, Thoracic vertebrae, Space group


Dislocation mobility is a fundamental material property that controls strength and ductility of crystals. An important measure of dislocation mobility is its Peierls stress, i.e., the minimal stress required to move a dislocation at zero temperature. Here we report that, in the body-centered cubic metal tantalum, the Peierls stress as a function of dislocation orientation exhibits fine structure with several singular orientations of high Peierls stress-stress spikes-surrounded by vicinal plateau regions. While the classical Peierls-Nabarro model captures the high Peierls stress of singular orientations, an extension that allows dislocations to bend is necessary to account for the plateau regions. Our results clarify the notion of dislocation kinks as meaningful only for orientations within the plateau regions vicinal to the Peierls stress spikes. These observations lead us to propose a Read-Shockley type classification of dislocation orientations into three distinct classes-special, vicinal, and general-with respect to their Peierls stress and motion mechanisms. We predict that dislocation loops expanding under stress at sufficiently low temperatures, should develop well defined facets corresponding to two special orientations of highest Peierls stress, the screw and the M111 orientations, both moving by kink mechanism. We propose that both the screw and the M111 dislocations are jointly responsible for the yield behavior of BCC metals at low temperatures.

Concepts: Crystal structure, Temperature, Aluminium, Metal, Cubic crystal system, Work hardening, Plasticity, Space group


Two novel alkali earth borohydrides, Sr(BH4)2 and Sr(BH4)Cl, have been synthesized and investigated by in-situ synchrotron radiation powder X-ray diffraction (SR-PXD) and Raman spectroscopy. Strontium borohydride, Sr(BH4)2, was synthesized via a metathesis reaction between LiBH4 and SrCl2 by two complementary methods, i.e., solvent-mediated and mechanochemical synthesis, while Sr(BH4)Cl was obtained from mechanochemical synthesis, i.e., ball milling. Sr(BH4)2 crystallizes in the orthorhombic crystal system, a = 6.97833(9) Å, b = 8.39651(11) Å, and c = 7.55931(10) Å (V = 442.927(10) Å(3)) at RT with space group symmetry Pbcn. The compound crystallizes in α-PbO2 structure type and is built from half-occupied brucite-like layers of slightly distorted [Sr(BH4)6] octahedra stacked in the a-axis direction. Strontium borohydride chloride, Sr(BH4)Cl, is a stoichiometric, ordered compound, which also crystallizes in the orthorhombic crystal system, a = 10.8873(8) Å, b = 4.6035(3) Å, and c = 7.4398(6) Å (V = 372.91(3) Å(3)) at RT, with space group symmetry Pnma and structure type Sr(OH)2. Sr(BH4)Cl dissociates into Sr(BH4)2 and SrCl2 at ∼170 °C, while Sr(BH4)2 is found to decompose in multiple steps between 270 and 465 °C with formation of several decomposition products, e.g., SrB6. Furthermore, partly characterized new compounds are also reported here, e.g., a solvate of Sr(BH4)2 and two Li-Sr-BH4 compounds.

Concepts: X-ray, Crystallography, Chemical reaction, Symmetry, Group, Crystal system, Space group, Orthorhombic crystal system


Basing on ab initio density functional calculations, we performed a comprehensive investigation of the general graphitization tendency in rocksalt-type structures. In this paper, we determine the critical slab thickness for a range of ionic cubic crystal systems, below which a spontaneous conversion from a cubic to a layered graphitic-like structure occurs. This conversion is driven by surface energy reduction. Using only fundamental parameters of the compounds such as the Allen electronegativity and ionic radius of the metal atom, we also develop an analytical relation to estimate the critical number of layers.

Concepts: Crystal, Crystallography, Chemical bond, Carbon, Caesium, Crystal system, Cubic crystal system, Space group


The crystal structure of ionic nanocrystals (NCs) is usually controlled through reaction temperature, according to their phase diagram. We show that when ionic NCs with different shapes, but identical crystal structures, were subjected to anion exchange reactions under ambient conditions, pseudomorphic products with different crystal systems were obtained. The shape-dependent anionic framework (surface anion sublattice and stacking pattern) of Cu2O NCs determined the crystal system of anion-exchanged products of CuxS nanocages. This method enabled us to convert a body-centered cubic lattice into either a face-centered cubic or a hexagonally close-packed lattice to form crystallographically unusual, multiply twinned structures. Subsequent cation exchange reactions produced CdS nanocages while preserving the multiply-twinned structures. A high-temperature stable phase such as wurtzite ZnS was also obtained with this method at ambient conditions.

Concepts: Crystal, Crystal structure, Crystallography, Solid, Crystal system, Cubic crystal system, Atomic packing factor, Space group


Transition-metal ™ nitrides are a class of compounds with a wide range of properties and applications. Hard superconducting nitrides are of particular interest for electronic applications under working conditions such as coating and high stress (e.g., electromechanical systems). However, most of the known TM nitrides crystallize in the rock-salt structure, a structure that is unfavorable to resist shear strain, and they exhibit relatively low indentation hardness, typically in the range of 10-20 GPa. Here, we report high-pressure synthesis of hexagonal δ-MoN and cubic γ-MoN through an ion-exchange reaction at 3.5 GPa. The final products are in the bulk form with crystallite sizes of 50 - 80 μm. Based on indentation testing on single crystals, hexagonal δ-MoN exhibits excellent hardness of ~30 GPa, which is 30% higher than cubic γ-MoN (~23 GPa) and is so far the hardest among the known metal nitrides. The hardness enhancement in hexagonal phase is attributed to extended covalently bonded Mo-N network than that in cubic phase. The measured superconducting transition temperatures for δ-MoN and cubic γ-MoN are 13.8 and 5.5 K, respectively, in good agreement with previous measurements.

Concepts: Crystal, Crystallography, Condensed matter physics, Uranium, Materials science, Crystal system, Hardness, Space group


The degree to which DNA-linked particle crystals, particularly those composed of micrometer-scale colloids, are able to dynamically evolve or whether they are kinetically arrested after formation remains poorly understood. Here, we study a recently observed displacive transformation in colloidal binary superlattice crystals, whereby a body-centered cubic to face-centered cubic transformation is found to proceed spontaneously under some annealing conditions. Using a comprehensive suite of computer simulation tools, we develop a framework for analyzing the many displacive transformation pathways corresponding to distinct, but energetically degenerate, random hexagonal close-packed end states. Due to the short-ranged, spherically symmetric nature of the particle interactions the pathways are all barrierless, suggesting that all end states should be equally likely. Instead, we find that hydrodynamic correlations between particles result in anisotropic mobility along the various possible displacive pathways, strongly selecting for pathways that lead to the fcc-CuAu-I configuration, explaining recent experimental observations. This finding may provide clues for discovering new approaches for controlling structure in this emerging class of materials.

Concepts: Scientific method, Crystallography, Crystal system, Cubic crystal system, Atomic packing factor, Space group, Diffusionless transformations, Lead(II) nitrate


Molecular dynamics (MD) computer simulations are used to study the structure of hard-core Yukawa systems confined between two parallel hard walls. States around the coexistence between a fluid and a body-centered cubic (BCC) crystal are considered. In all cases a pronounced layering in the vicinity of the walls is observed. Using a thermodynamic integration scheme, we determine the wall-fluid interfacial free energy γ which is negative and monotonically decreasing with increasing bulk density of the fluid. In the case of the fluid, the layers next to the walls undergo a transition from a fluid to a hexagonal structure. This pre-freezing transition occurs well below the coexistence bulk density of the fluid. The confined BCC crystal in (111) orientation shows melted regions between crystalline face-centered cubic (FCC) layers close to the wall and the BCC bulk region.

Concepts: Molecular dynamics, Matter, Chemistry, Liquid, Crystal system, Computer simulation, Atomic packing factor, Space group


Targeting specific technological applications requires the control of nanoparticle properties, especially the crystalline polymorph. Freezing a nanodroplet deposited on a solid substrate leads to the formation of crystalline structures. We study the inherent mechanisms underlying this general phenomenon by means of molecular dynamics simulations. Our work shows that different crystal structures can be selected by finely tuning the solid substrate lattice parameter. Indeed, while for our system, face-centered cubic is usually the most preponderant structure, the growth of two distinct polymorphs, hexagonal centered packing and body-centered cubic, was also observed even when the solid substrate was face-centered cubic. Finally, we also demonstrated that the growth of hexagonal centered packing is conditioned by the appearance of large enough body-centered cubic clusters thus suggesting the presence of a cross-nucleation pathway. Our results provide insights into the impact of nanoscale effects and solid substrate properties towards the growth of polymorphic nanomaterials.

Concepts: Crystal, Crystal structure, Crystallography, Solid, Materials science, Crystal system, Atomic packing factor, Space group