Methyl 3-[4-(4-nitrobenzyloxy)phenyl]propanoate

The title compound, C17H17NO5, crystallizes with two molecules (A and B) in the asymmetric unit. The conformational structures of the two molecules show small but significant differences in the dihedral angles between the two aryl rings with values of 18.8 (1)_ for molecule A and 7.5 (1)_ for molecule B. In molecule A, the propanoate group is twisted out of the plane of the benzene group [Car—Car—C—C torsion angle = _44.9 (2)_], while for molecule B, this group lies closer to the plane [Car—Car—C—C torsion angle = 8.6 (3)_]. C—H_ _ _O interactions characterize the crystalpacking interactions in this compound.

3-Benzhydryl-1,3,4-thia-diazole-2(3H)-thione

In the title compound, C15H12N2S2, the two phenyl rings and the planar (r.m.s. deviation = 0.002 Å) thia-diazole ring adopt a propeller conformation about the central C-H axis with H-C-C-C(phen-yl) torsion angles of 44 and 42° and an H-C-N-C(thia-diazole) torsion angle of 28°. Intra-molecular C-H⋯S and C-H⋯N contacts are observed. In the crystal, centrosymmetrically related mol-ecules associate through C-H⋯π inter-actions. These are connected into a supra-molecular chain along [101] by C-H⋯N inter-actions.

The generation of new high-angle boundaries in aluminium during hot torsion

The crystallographic rotation field for deformation in torsion is such that it is possible for orientations close to stable orientations to rotate away from the stable orientation. A Taylor type model was used to demonstrate that this phenomenon has the potential to transform randomly generated low-angle boundaries into high-angle boundaries. After imposing an equivalent strain of 1.2, up to 40% of the simulated boundaries displayed a disorientation in excess of 15°. These high-angle boundaries were characterised by a disorientation axis close to parallel with the sample radial direction. A series of hot torsion tests was carried out on 1050 aluminium to seek evidence for boundaries formed by this mechanism. A number of deformation-induced high-angle boundaries were identified. Many of these boundaries showed disorientation axes and rotation senses similar to those seen in the simulations. Between 10% and 25% of all the high-angle boundary present in samples twisted to equivalent strains between 2 and 7 could be attributed to the present mechanism.

Characterization on ferrite microstructure evolution during large strain warm torsion testing of plain low carbon steel

Ferrite grain/subgrain structures evolution during the extended dynamic softening of a plain low carbon steel was investigated throughout the large strain warm deformation by hot torsion. Microstructural analysis with electron back-scattering diffraction (EBSD) scanning electron microscope (FEG/SEM) was carried out on the ferrite microstructural parameters. The results showed that the warm flow stress–strain curves are similar to those affected only by dynamic softening and an extended warm flow softening is seen during large strain deformation up to 30. Furthermore, with an increase in strain up to ~ vert, similar1 the grain size of ferrite, misorientation angle and fraction of high-angle boundaries gradually decrease and fraction of low-angle boundaries increases. With a further increase in the strain beyond ~, vert, similar2, these parameters remain approximately unchanged. No evidence of discontinuous dynamic recrystallisation involving nucleation and growth of new grains was found within ferrite. Therefore, the dynamic softening mechanism observed during large strain ferritic deformation is explained by continuous dynamic recrystallization (CDRX).

Constitutive modelling of drawing and extrusion with cyclic torsion

In the current work, constitutive models are developed to describe the cyclic hardening and softening led by the strain path chaneg.  The contribution of deformation conditions such as drawing and extrusion speed, cyclic rotating angle on the drawing and extrusion force will be investigated.  The development of such constitutive models will provide insight into the optimization of operation conditions to explore the potential of industrial applications.

The generation of new high angle boundaries during the hot torsional deformation of aluminium

The crystallographic rotation field for deformation in torsion is such that it is possible for orientations close to stable orientations to rotate away from the stable orientation. A Taylor type model was used to demonstrate that this phenomenon has the potential to transform randomly generated low-angle boundaries into high-angle boundaries. After imposing an equivalent strain of 1.2, up to 40% of the simulated boundaries displayed a disorientation in excess of 15°. These high-angle boundaries were characterised by a disorientation axis close to parallel with the sample radial direction. A series of hot torsion tests was carried out on 1050 aluminium to seek evidence for boundaries formed by this mechanism. A number of deformation-induced high-angle boundaries were identified. Many of these boundaries showed disorientation axes and rotation senses similar to those seen in the simulations. Between 10% and 25% of all the high-angle boundary present in samples twisted to equivalent strains between 2 and 7 could be attributed to the present mechanism.

EBSD analysis of a Ti-IF steel subjected to hot torsion in the ferritic region

The effect of grain size on the warm deformation behaviour of a titanium stabilized interstitial free steel was investigated using hot torsion. Tests were performed at temperatures between 765 °C and 850 °C at strain rates between 0.003 s−1 and 1 s−1 for samples with grain sizes of 25 μm, 75 μm and 150 μm. The structures were observed using EBSD analysis and are consistent with those expected for materials dominated by dynamic recovery. Some evidence was found for small amounts of thermally induced migration of pre-existing boundary (bulging) and for the generation of new segments of high angle boundaries by continuous dynamic recrystallization. The early onset of a steady-state flow stress in the finer grained samples is attributed to one or a combination of thermally induced boundary migration and enhanced rates of recovery near subgrain (and grain) boundaries.

An analysis of microband orientation in hot deformed aluminium alloy AA5052 using forward and reverse torsion

The effects of strain path reversal on the macroscopic orientation of microbands in AA5052 have been studied using high resolution electron backscatter diffraction. Deformation was carried using two equal steps of forward/forward or forward/reverse torsion at a temperature of 300°C and strain rate of 1s-1 to a total equivalent tensile strain of 0.5. In both cases microbands were found in the majority of grains examined with many having more than one set. The microbands appear to cluster at specific angles to the macroscopic deformation. For the forward/forward condition microbands clustered around -20° and +45° to the maximum principle stress direction and at ± 30-35° to the principal strain direction. For the forward/reverse condition significantly more spread in microband angle was observed though peaks were visible at ±35° with respect to principal stress direction and at -40° and +30° with respect to the principal strain direction of the reverse torsion. This suggests the microbands formed in the forward deformation have or are dissolving and any new microbands formed are related to the deformation conditions of the final strain path.

Orientation dependence of the substructure characteristics in a Ni- 30%Fe austenitic alloy deformed in hot torsion

The present work examines the microstructure and texture evolution in a Ni-30wt.%Fe austenitic model alloy deformed in torsion at 1000 °C, with a particular emphasis on the orientation dependence of the substructure characteristics within the deformed original grains. Texture of these grains was principally consistent with that expected for simple shear and comprised the main A, B and C components. The deformation substructure within the main texture component grains was characterised by "organised" arrays of parallel microbands with systematically alternating misorientations, locally accompanied by micro-shear bands within the C grains. With increasing strain, the mean subgrain size gradually decreased and the mean misorientation angle concurrently increased towards the saturation. The stored deformation energy within the main texture component grains was principally consistent with the respective Taylor factor values. The microband boundaries corresponded to the expected single slip {111} plane for the A oriented grains while these boundaries for the C oriented grains represented a variety of planes even for a single grain.

Material properties under drawing and extrusion with cyclic torsion

A copper bar was drawn while a lead bar was extruded through a cyclically twisting die in a specifically designed experimental rig. The drawing/extrusion load fluctuated at the same frequency as that of die twisting. The load tended to be at a level of monotonic deformation when the die was changing direction. The degree of the reduction in load for both the drawing and extrusion processes depended on the deformation conditions and requires optimisation for industrial application.

Fast algorithm for the cutting angle method of global optimization

The cutting angle method for global optimization was proposed in 1999 by Andramonov et al. (Appl. Math. Lett. 12 (1999) 95). Computer implementation of the resulting algorithm indicates that running time could be improved with appropriate modifications to the underlying mathematical description. In this article, we describe the initial algorithm and introduce a new one which we prove is significantly faster at each stage. Results of numerical experiments performed on a Pentium III 750 Mhz processor are presented.

Ultrafine grained ferrite formed by interrupted hot torsion deformation of plain carbon steel

A plain carbon steel was deformed using a hot torsion deformation simulator. A schedule known to produce strain-induced ferrite was used with the strain interrupted for increasing intervals of time to determine the effect of an isothermal hold on the final microstructure. Microscopy and electron back-scattered diffraction (EBSD) were used to analyse the changes that occurred in the partially transformed microstructure during the hold and the subsequent applied strain. The strain-induced ferrite coarsened during the hold and this coarsened ferrite was refined during the second deformation. These results were compared to those obtained for a different plain carbon steel deformed in single pass rolling close to the Ar3 temperature.

Predicting molecular structures: an application of the cutting angle method

The ability to predict molecular geometries has important applications in chemistry. Specific examples include the areas of protein space structure elucidation, the investigation of host–guest interactions, the understanding of properties of superconductors and of zeolites. This prediction of molecular geometries often depends on finding the global minimum or maximum of a function such as the potential energy. In this paper, we consider several well-known molecular conformation problems to which we apply a new method of deterministic global optimization called the cutting angle method. We demonstrate that this method is competitive with other global optimization techniques for these molecular conformation problems.

Geometry and combinatorics of the cutting angle method

Lower approximation of Lipschitz functions plays an important role in deterministic global optimization. This article examines in detail the lower piecewise linear approximation which arises in the cutting angle method. All its local minima can be explicitly enumerated, and a special data structure was designed to process them very efficiently, improving previous results by several orders of magnitude. Further, some geometrical properties of the lower approximation have been studied, and regions on which this function is linear have been identified explicitly. Connection to a special distance function and Voronoi diagrams was established. An application of these results is a black-box multivariate random number generator, based on acceptance-rejection approach.