Peierls–Nabarro model for dislocations in MgSiO3 post-perovskite calculated at 120 GPa from first principles

We present here the first numerical modelling of dislocations in MgSiO₃ post-perovskite at 120?GPa. The dislocation core structures and properties are calculated through the Peierls–Nabarro model using the generalized stacking fault (GSF) results as a starting model. The GSFs are determined from first-principle calculations using the VASP code. Dislocation properties such as planar core spreading and Peierls stresses are determined for the following slip systems: [100](010), [100](001), [100](011), [001](010), [001](110), [001](100), [010](100), [010](001), ½[110](001) and ½[110](110). Our results confirm that the MgSiO₃ post-perovskite is a very anisotropic phase with a plasticity dominated by dislocation glide in the (010) plane.     

Depth-Sensing Indentation on REBa2Cu3O7?δ Single Crystals Obtained from Xenotime Mineral

A natural mixture of heavy rare-earth oxides extracted from xenotime mineral have been used to prepare large single crystals of the high-temperature REBa₂Cu₃O_7??? superconductor, grown using the CuO?CBaO self-flux method. Its mechanical properties along the ab-plane were characterized using instrumented indentation. Hardness and elastic moduli were measured by the Oliver and Pharr method, which yielded 7.4?±?0.2?GPa and the range 135?C175?GPa at small depths, respectively. Increased loads promote the nucleation of lateral cracks, which reduce hardness and measured elastic modulus, as indicated by instrumented indentation at higher loads. The indentation fracture toughness, estimated by measuring the radial crack length from cube corner indentations at various loads, was found to be 0.8?±?0.2?MPa m^1/2. The observed slip systems of REBa₂Cu₃O_7??? single crystals were [100](001) and [010](001), the same as for YBa₂Cu₃O_7??? single crystals. The initial stages of deformation and fracture in the indentation process were investigated. The hardness and elastic modulus are not strongly modified by the crystallographic orientation in the ab-plane. This was interpreted in terms of resolved shear stresses in the active slip systems. Evidence of cracking along the {100} and {110} planes on the ab-plane was observed. In conclusion, the mechanical properties of REBa₂Cu₃O_7??? single crystals prepared from xenotime are equivalent to those of YBa₂Cu₃O_7??? single crystals from conventional rare-earth oxides.     

First-principles calculations for the elastic properties of Ni-base model superalloys: Ni/Ni3Al multilayers

A model system consisting of Ni[001](100)/Ni3Al[001](100) multi-layers are studied using the density functional theory in order to explore the elastic properties of single crystal Ni-based superalloys. Simulation results are consistent with the experimental observation that rafted Ni-base superalloys virtually possess a cubic symmetry. The convergence of the elastic properties with respect to the thickness of the multilayers are tested by a series of multilayers from 2γ′+2γ to 10γ′+10γ atomic layers. The elastic properties are found to vary little with the increase of the multilayer’s thickness. A Ni/Ni3Al multilayer with 10γ′+10γ atomic layers (3.54 nm) can be used to simulate the mechanical properties of Ni-base model superalloys. Our calculated elastic constants, bulk modulus, orientation-dependent shear modulus and Young’s modulus, as well as the Zener anisotropy factor are all compatible with the measured results of Ni-base model superalloys R1 and the advanced commercial superalloys TMS-26, CMSX-4 at a low temperature. The mechanical properties as a function of the γ′ phase volume fraction are calculated by varying the proportion of the γ and γ′ phase in the multilayers. Besides, the mechanical properties of two-phase Ni/Ni3Al multilayer can be well predicted by the Voigt-Reuss-Hill rule of mixtures.     

Plastic-strain localization in barium fluoride single crystals at elevated temperatures

The strain distribution is studied in BaF₂ crystals subjected to compression tests along [110] and [112] at a constant strain rate in the temperature range T = (0.22–0.77)T _m. At T > 0.5T _m, the plastic strain in deformed samples is found to be strongly localized in narrow bands, where the shear strain reaches several hundred percent. The degree of localization increases with temperature. Localized-shear microbands are shown to be oriented along {001}〈110〉 slip systems. The phenomenon of serrated yielding is detected, and stress jumps (serrations) are established to correlate with the formation of shear zones.     

Collective oscillations of the order parameter and electromagnetic response in niobium

Caroli and Maki predict a strong anisotropy in the transverse electromagnetic response of pure type II superconductors due to the effect of transverse collective fluctuations of the order parameter. The predicted anisotropy in the transverse acoustic wave attenuation near H_c2 was studied experimentally in niobium and found to be absent for q parallel to [100].     

Monazite (monoclinic LaPO4) slip systems at room temperature

Polycrystalline monazite (monoclinic LaPO₄) was deformed by spherical indentation at room temperature. Slip systems were identified using TEM of thin sections prepared parallel and close to the indented surface. Dislocation Burgers vectors (b) were identified by Burgers circuit closure in high resolution TEM images, supplemented by diffraction contrast where possible. A total of 441 b determinations were made in 97 grains. The most common slip systems were [001]/(010), [100]/(010) and [010]/(100). Slip on (001) was less common. Many other less common slip systems and Burgers vectors were also identified, including b = [101], [101], [011], [110] and [111]. b = [101] dislocations dissociate into ½[101] partials, and b = [101] dislocations are inferred to dissociate to ½[101] partials, with a low energy stacking fault of ～30 mJ/m². b = [100] dislocations may dissociate into ¼[210] + ¼[210] partials. b = [010] may sometimes dissociate to ½[010] + ½[010] partials. Other types of partial dislocations were also observed and discussed. All partial dislocations were climb dissociated. The line energies of monazite dislocations and their partials were calculated, and stacking fault structures for partial dislocations are analyzed. Satisfaction of the Von Mises criterion for full ductility most likely involves [101]/(111) and ?011?/{011} or {111} slip, but other combinations that require both b = [101] and ?011? or ?110? are possible. If deformation twinning is active, slip systems with b = ?011? or ?110? may not be necessary for full ductility.     

Deformation of single crystal sample using D-DIA apparatus coupled with synchrotron X-rays: In situ stress and strain measurements at high pressure and temperature

We present a technique for high pressure and high temperature deformation experiment on single crystals, using the Deformation-DIA apparatus at the X17B2 beamline of the NSLS. While deformation experiments on polycrystalline samples using D-DIA in conjunction with synchrotrons have been previously reported, this technical paper focuses on single crystal application of the technique. Our single crystals are specifically oriented such that only [1 0 0] slip or [0 0 1] slip in (0 1 0) plane is allowed. Constant applied stress (sigma <300 MPa) and specimen strain rates were monitored using in situ time-resolved X-ray diffraction and radiography imaging, respectively. Rheological properties of each activated slip system in the crystals can be revealed using this technique. In this paper, we describe the principle of sample preparation (e.g. [1 1 0]_c and [0 1 1]_c orientations) to activate specific slip systems (i.e. [1 0 0](0 1 0) and [0 0 1](0 1 0), respectively), stress measurement and procedures of the deformation experiments.     

Low-temperature fatigue behaviour and development of dislocation structure in aluminium single crystals with single-slip orientation

Al single crystals oriented for single slip were cyclically deformed under constant plastic strain amplitudes between 1?×?10^?3 and 5?×?10^?2 at 77?K. Al single crystals showed hardening to saturation at all applied shear stress amplitudes. The resultant cyclic stress–strain curve (CSSC) showed a stress plateau in a range of plastic strain amplitude from 2?×?10^?3 to 2?×?10^?2. Surface observation revealed that multiple slip systems were active even at the strain amplitude in the plateau region. At plastic strain amplitudes corresponding to the plateau of the CSSC, persistent slip bands (PSBs) were formed parallel to the primary slip plane. In the PSBs, well-developed dislocation walls parallel to the {100} planes were observed. The microstructure in the PSBs was explained by the fact of multiple activation of the primary and critical slip systems. The above results indicate that the high stacking fault energy of Al is an important factor affecting the fatigue behaviour even at 77?K.     

Measurements of depolarization ratios and polarizability anisotropies of gaseous molecules

Values for the depolarization ratio (?^T_V) of Rayleigh scattered light are reported for a large number of gas molecules. When possible, the results are combined with refractive index data to yield the anisotropy in the optical polarizability.     

Anomalies in the longitudinal ultrasonic attenuation and the velocity variation in the mixed state of a V3Si single crystal

In addition to sharp attenuation peaks of longitudinal sound waves propagating along the [001] axis of a V₃Si single crystal at the upper critical fields H_c2, new large attenuation and broad velocity peaks were observed in the mixed state. The new anomaly is explained by a mechanism related to the anisotropy of flux in the crystal tetragonally deformed by the band Jahn-Teller effect.     

Ionic conductivity and point defects in pure and doped MnF2 and MgF2 single crystals

Conductivity, σ, of MnF₂ and MgF₂ single crystals, pure and doped (with Li⁺, Na⁺, Y³⁺, Gd³⁺), has been measured, from room temperature to 500°C. Further, some crystals were contaminated with O^2? as an additional impurity. These tetragonal (rutile structure) crystals both behave like typical ionic conductors. Of particular interest is the existence of a large anisotropy, σ being largest when measured parallel to the c-axis. Study of the conductivity isotherms and anisotropy as functions of impurity concentration allows identification of the conduction mechanism in terms of the migration of two mobile defects: the fiuorine-ion vacancy, V_F, and interstitial, F_i. A value of 1.44 eV was obtained for the enthalpy of formation of the intrinsic anion Frenkel defect, 0.80 eV for the migration enthalpy of a V_F and 0.88 eV for an F₁ in MnF₂ parallel to the c-axis. Similar values were obtained for MgF₂. This work shows that more information about point defects can be obtained from conductivity measurements in non-cubic cyrstals than in cubic ionic crystals, because of the additional information from conductivity anisotropy.     

Solid-state synthesis in Ni/Fe/MgO(001) epitaxial thin films

Solid-state synthesis in Ni/Fe/MgO(001) bilayer epitaxial thin films has been studied experimentally. The phase sequence Fe/Ni→(～350°C)Ni₃Fe→(～400°C)NiFe→(～ 550°C)γ_par is formed as the annealing temperature increases. The crystal structure in the invar region consists of epitaxially intergrown single-crystal blocks consisting of the paramagnetic γ_par and ferromagnetic NiFe phases, which satisfy the orientation relationship [100](001)NiFe ∥ [100](001) γ_par. It has been shown that the nucleation temperatures of the Ni₃Fe, NiFe, and γ_par phases coincide with the temperatures of solid-state transformations in the Ni-Fe system.     

Magnetostriction in LaAg single crystal with Tb impurities

We have made magnetostriction measurements on a La_0.99Tb_0.01Ag single crystal at low temperature. The shape magnetostriction dominates, and the 〈001〉 and 〈111〉 effects have opposite signs. The volume magnetostriction is positive but small. We analyse the results in a single-ion model, using the crystal-field parameters suggested by Hoenig et al., and we deduce the orbit-lattice coupling parameters V³₂ and V⁵₂. Results are compared with those in other cubic metallic systems containing rare earths.     

Anisotropy of Hc2 in single crystal Nb3Sn and V3Si at high magnetic fields: Limitations of linear chain model

The anisotropy of H_c2 for single crystal Nb₃Sn and V₃Si in the low temperature tetragonal phase was measured in high magnetic fields. At ～ 8K, δ = [H_c2[100]-H_c2[110])/H_c2] ≈0.05 for Nb₃Sn and δ ≈ 0.02 for V₃Si. The data do not show evidence of a highly anisotropic Fermi surface for Nb₃Sn or V₃Si.     

Crystal growth,structure, electron paramagnetic resonance and magnetic properties of (NH4)2V3O8

A method to grow single crystals of ammonium vanadate (IV, V) (NH₄)₂V₃O₈ has been devised. The crystal structure is tetragonal P4bm; residual factor is R = 0.030. Cell parameters are $\text{a = 8.891 ± 0.004}\text{A}\text{?}$ and $\text{c = 5.582 + 0.002}\text{A}\text{?}$. The V⁵⁺ atom lies at the center of a triangular pyramide (VO₄ tetrahedron) while the V⁴⁺ atom is on A 4-fold rotation axis at the center of a square-based pyramide VO₅ whose symmetry point group is almost C_4v with the short V = O bond lying along the 4-fold axis parallel to the c edge of the tetragonal cell. Crystals are thin platlets with (001) cleavage planes. The platlets have very often a square or rectangular shape limited by {100} or {110} planes. Each single crystal was not large enough to record a good e.p.r. spectrum, but by sticking on the same quartz plate a score of them it was possible to gather enough crystals so to record correct spectra and by orienting the plate to obtain resonance lines separately for g_∥ = 1.9263 et g_τ = 1.9755. Measurements at 283 K on powder samples gave times for spin-spin relaxation T₂ = 0.4 × 10^?7s and for spin-lattice relaxation T₁ = 1.6 × 10^?7s. The magnetic structure is characterized by an exchange narrowing ω_e = 3 × 10¹⁰rad/s which corresponds to a transition temperature of about 0.5 K. Static susceptibility measurements at high magnetic field show a paramagnetic behaviour with an antiferromagnetic interaction which is interpreted in the magnetic space group P_2c4bm as the interaction between V⁴⁺ ions from consecutive planes parallel to (001).     

Changes produced in etching parameters of CR-39 by high-dose pre- and post-γ irradiation

The effect of post- and pre-high doses of γ–radiation in CR-39 plastic detectors has been studied in the dose range of 3×10¹?10⁶ Gy. Some properties like bulk-etch rate (V _B), track-etch rate (V _T), sensitivity (V _T/V _B) and efficiency have been found out for different gamma doses from a ⁶⁰Co source in CR-39. It is found that V _B and V _T remain almost invariant up to gamma doses of 10⁴ Gy. Then they start increasing slowly till 10⁵ Gy. Between 10⁵ Gy and 10⁶ Gy there is a sharp increase of V _B and V _T values for pre- and post-gamma exposed samples. The present data are compared with the previous literature.     

Nuclear acoustic resonance of V51 in a single crystal of V3Si above and below the martensitic transformation

The EFG and the Knight shift anisotropy of V⁵¹ in a single crystal of V³Si have been measured both above and below the martensitic transformation temperature T_m, using the nuclear acoustic resonance technique. Deviations of the axial symmetry of the EFG tensor have been found below T_m. The orientation of the tetragonal c axis in the crystal is also given.     

The effect of random anisotropy on critical behavior: Search for hysteresis and rounding inFeV using the Mössbauer effect

In the context of recent theoretical work on random anisotropy in Heisenberg-like spin systems, we have searched for possible firstorder effects at the ferromagnetic transition in polycrystalline Fe_1–xV_x, 0FeV may have critical exponents that differ from those of pure Fe.