Synthesis and Crystal Structure of Rb3AgO2

Rb₃AgO₂ was prepared via the azide/nitrate route. Stoichiometric mixtures of the precursors (Ag₂O, RbN₃ and RbNO₃) were heated in a special regime up to 450 °C and annealed at this temperature for 50 h in silver crucibles. Single crystals have been grown by subsequent annealing of the as prepared powder at 450 °C for 500 h in silver crucibles, which were sealed in glass ampoules under dried Ar. According to the X‐ray analysis of the crystal structure (P2₁2₁2₁, Z = 16, a = 12.800(1), b = 12.848(1), c = 14.329(1)Å, 6566 independent reflections, R(all) = 0.0795, R_w(all) = 0.0218), Rb₃AgO₂ is isostructural with K₃AgO₂. The structure can be derived from the fluorite structure type. Silver is linearly coordinated by oxygen atoms, while Rb has pseudo‐tetrahedral coordination. The crystal under investigation was composed of four twin individuals.     

On the coupling of plastic slip and deformation-induced twinning in magnesium: A variationally consistent approach based on energy minimization

The present paper is concerned with the analysis of the deformation systems in single crystal magnesium at the micro-scale and with the resulting texture evolution in a polycrystal representing the macroscopic mechanical response. For that purpose, a variationally consistent approach based on energy minimization is proposed. It is suitable for the modeling of crystal plasticity at finite strains including the phase transition associated with deformation-induced twinning. The method relies strongly on the variational structure of crystal plasticity theory, i.e., an incremental minimization principle can be derived which allows to determine the unknown slip rates by computing the stationarity conditions of a (pseudo) potential. Phase transition associated with twinning is modeled in a similar fashion. More precisely, a solid-solid phase transition corresponding to twinning is assumed, if this is energetically favorable. Mathematically speaking, the aforementioned transition can be interpreted as a certain rank-one convexification. Since such a scheme is computationally very expensive and thus, it cannot be applied to the analysis of a polycrystal, a computationally more efficient approximation is elaborated. Within this approximation, the deformation induced by twinning is decomposed into the reorientation of the crystal lattice and simple shear. The latter is assumed to be governed by means of a standard Schmid-type plasticity law (pseudo-dislocation), while the reorientation of the crystal lattice is considered, when the respective plastic shear strain reaches a certain threshold value. The underlying idea is in line with experimental observations, where dislocation slip within the twinned domain is most frequently seen, if the twin laminate reaches a critical volume. The resulting model predicts a stress-strain response in good agreement with that of a rank-one convexification method, while showing the same numerical efficiency as a classical Taylor-type approximation. Consequently, it combines the advantages of both limiting cases. The model is calibrated for single crystal magnesium by means of the channel die test and finally applied to the analysis of texture evolution in a polycrystal. Comparisons of the predicted numerical results to their experimental counterparts show that the novel model is able to capture the characteristic mechanical response of magnesium very well.     

On the fracture toughness of ferroelastic materials

The toughness enhancement due to domain switching near a steadily growing crack in a ferroelastic material is analyzed. The constitutive response of the material is taken to be characteristic of a polycrystalline sample assembled from randomly oriented tetragonal single crystal grains. The constitutive law accounts for the strain saturation, asymmetry in tension versus compression, Bauschinger effects, reverse switching, and strain reorientation that can occur in these materials due to the non-proportional loading that arises near a propagating crack. Crack growth is assumed to proceed at a critical level of the crack tip energy release rate. Detailed finite element calculations are carried out to determine the stress and strain fields near the growing tip, and the ratio of the far field applied energy release rate to the crack tip energy release rate. The results of the finite element calculations are then compared to analytical models that assume the linear isotropic K-field solution holds for either the near tip stress or strain field. Ultimately, the model is able to account for the experimentally observed toughness enhancement in ferroelastic ceramics.     

A disclination model for twinning and de-twinning of nanotwinned copper

The twinning and de-twinning processes within grains of nanotwinned copper (nt-Cu) are schematically demonstrated using the concept of wedge disclination quadrupoles. The stable twin nucleus size and the equilibrium equation of the applied shear stress and twin width during twin growth are obtained. The dependence of the critical resolved shear stress for twinning on the grain size, which conforms to the classic Hall–Petch relationship, is theoretically modelled. Additionally, the disclination quadrupole model for de-twinning is used to interpret the strength softening in nt-Cu. Relative to the classic kinetic and energetic models, this novel approach is more compatible with the experiments.     

Sapphire (0 0 0 1) surface modifications induced by long-pulse 1054 nm laser irradiation

We have investigated modifications of sapphire (0 0 0 1) surface with and without coating, induced by a single laser pulse with a 1054 nm wavelength, 2.2 s duration, 7.75 mm spot and energy of 20-110 J. A holographic optical element was used for smoothing the drive beam spatially, but it induced small hotspots which initiated damage on the uncoated and coated surfaces. The individual damage effects of hotspots became less pronounced at high fluences. Due to high temperature and elevated non-hydrostatic stresses upon laser irradiation, damage occurred as fracture, spallation, basal and rhombohedral twinning, melting, vitrification, the formation of nanocrystalline phases, and solid-solid phase transition. The extent of damage increased with laser fluences. The formation of regular linear patterns with three-fold symmetry ( directions) upon fracture was due to rhombohedral twinning. Nanocrystalline -Al₂O₃ formed possibly from vapor deposition on the coated surface and manifested linear, triangular and spiral growth patterns. Glass and minor amounts of -Al₂O₃ also formed from rapid quenching of the melt on this side. The - to -Al₂O₃ transition was observed on the uncoated surface in some partially spalled alumina, presumably caused by shearing. The nominal threshold for laser-induced damage is about 47 J cm⁻² for these laser pulses, and it is about 94 J cm⁻² at the hotspots.     

Single-molecule single crystals of poly(ethylene oxide)

Single-molecule single crystals were prepared from two fractions of poly(ethylene oxide) (PEO) with narrow molar mass distribution and an equimolar mixture of the two fractions. It was proven that the molar mass distribution of the single-molecule single crystals from the mixed sample corresponds to an addition of those of the pure fractions. Well-shaped crystals were obtained after isothermal crystallization or on annealing. A variety of morphologies typical for multimolecule single crystals of PEO were found and are described on the basis of the various known modes of twinning. The results are in agreement with the known unit cell of PEO.     

U–6Nb shear stress relaxation in compression waves (IJP 585-AV)

When uranium alloyed with 6-wt% niobium (U–6Nb) is rapidly compressed in uniaxial strain experiments, shear stress is observed to relax with a characteristic time of 30 ± 7 ns. In shock wave experiments, this relaxation inhibits the development of an elastic precursor commonly seen in other materials. When U–6Nb is cold-rolled to pre-twin and significantly increase the density of dislocations in the material, stress relaxation effects are diminished suggesting that twinning causes relaxation in the un-worked material. Separate ramp wave compression experiments produce effects that agree with those observed in shock-loading experiments. A phenomenological model is introduced that allows accurate simulation of all experiments. Estimates of residual shear stress after relaxation are obtained.     

Modeling finite deformations in trigonal ceramic crystals with lattice defects

A model is developed for thermomechanical behavior of defective, low-symmetry ceramic crystals such as α$\alpha$-corundum. Kinematics resolved are nonlinear elastic deformation, thermal expansion, dislocation glide, mechanical twinning, and residual lattice strains associated with eigenstress fields of defects such as dislocations and stacking faults. Multiscale concepts are applied to describe effects of twinning on effective thermoelastic properties. Glide and twinning are thermodynamically irreversible, while free energy accumulates with geometrically necessary dislocations associated with strain and rotation gradients, statistically stored dislocations, and twin boundaries. The model is applied to describe single crystals of corundum. Hardening behaviors of glide and twin systems from the total density of dislocations accumulated during basal slip are quantified for pure and doped corundum crystals. Residual lattice expansion is predicted from nonlinear elasticity and dislocation line and stacking fault energies.