Orientation dependence in molecular dynamics simulations of shocked single crystals

We use multimillion-atom molecular dynamics simulations to study shock wave propagation in fcc crystals. As shown recently, shock waves along the <100> direction form intersecting stacking faults by slippage along 111 close-packed planes at sufficiently high shock strengths. We find even more interesting behavior of shocks propagating in other low-index directions: for the <111> case, an elastic precursor separates the shock front from the slipped (plastic) region. Shock waves along the <110> direction generate a leading solitary wave train, followed (at sufficiently high shock speeds) by an elastic precursor, and then a region of complex plastic deformation.     

Scintillation properties of Er-doped Y3Al5O12 single crystals

Er-doped Y₃Al₅O₁₂ single crystals with different Er concentrations of 0.1, 1.0, 10, 30, and 50% were grown by the micro-pulling down method. There were several absorption lines due to the Er³⁺ 4f-4f transitions in the transmittance spectra and these lines correspond to the transitions from the ground state of ⁴I_15/2 to the excited states. The photo- and radio-luminescence spectra showed Er³⁺ 4f-4f emissions. Relative light yield under 5.5 MeV alpha-ray irradiation of Er 0.1%:Y₃Al₅O₁₂ was estimated to be 63% of that of Bi₄Ge₃O₁₂.     

Dynamics of fluxons in Y1−Ba2−Cu3−O7 single crystals

Summary Evidence is given that in Y₁−Ba₂−Cu₃−O₇ single crystals a critical state is developed on increasing (or decreasing) the applied fieldH ₀, only whenH ₀ is parallel to the crystalc-axis. An ?irreversibility? line in the (H, T)-plane can be drawn where the irreversibility of the second-harmonic response sets in. In honour of Prof. Fausto Fumi on the occasion of his retirement from teaching.     

Temperature dependence of 3P0 Pr3+ fluorescence dynamics in Y4Al2O9 crystals

Temperature-dependent emission spectra and fluorescence dynamics profiles have been investigated in Pr³⁺:Y₄Al₂O₉ crystals in order to better understand the processes responsible for quenching of the praseodymium ³P₀ emissions. The cross-relaxation transfer rates were experimentally determined as a function of temperature. Using the rate equations formalism, the dynamics of the observed emissions were modeled. Basing on comparison between the measured and calculated decays, the energy transfer rates between Pr³⁺ ions were evaluated. The role of the backward process in explanation of the complicated character of ³P₀ decays and its temperature dependence, especially its unexpectedly slow decaying component, were established.     

Discrete dislocation simulations of precipitation hardening in superalloys

The low-temperature yield stress of a nickel-based superalloy, containing up to 40% Ni₃A1 precipitates (γ′), is calculated by discrete dislocation simulations. A pair of screw or 60°(a/2) ?110? dislocation glides under external stress across a {111} plane of γ phase, intersected by a random distribution of either spherical or cubic γ′ precipitates. The stress is raised until the dislocations can cut or bow round all the obstacles. In this paper the emphasis is on the cutting regime which is prevalent when the precipitates are small and/or have low antiphase-boundary (APB) energies. From a large number of simulations in the cutting regime, the effects of size, shape, volume fraction and APB energy are found to be as follows: The yield stress is proportional to the square root of the volume fraction of γ′. The yield stress depends weakly on the precipitate size in the size range 20–400?nm, for APB energies of 150, 250 and 320?mJ?m^?2. The yield stress depends linearly on the APB energy for APB energies up to 320?mJ?m^?2 in the size range 50–200?nm. At a precipitate size of 100?nm, cubes are weaker obstacles than equivalent spheres by about 25% for an APB energy of 320?mJ?m^?2; however, the shape effect on strengthening decreases with decreasing APB energy and decreasing precipitate size. When a coherency stress (from a lattice parameter mismatch of 0.3%) is added, the yield stress increases by about 10%. When solid-solution strenthening is added, it is potent when the solute is in the γ matrix, but much less potent when the solute is in γ′. When the γ′ precipitates are larger than 400?nm across and the APB energy greater than 250?mJ?m^?2, significant Orowan looping occurs. The yield stress drops inversely as the precipitate size and becomes insensitive to the APB energy but sensitive to the shear modulus. Many of these results from the full simulations differ from the analytical models of strengthening in superalloys but they can be rationalized from the results of simulations on simple homogenized precipitate structures.     

Optical properties of pure and doped Y3Fe5O12 single crystals

Institute of Physics of Solids and Semiconductors, Academy of Sciences of Belarus, 17, P. Brovka Str., GSP, Minsk, 220072. Translated from Zhurnal Prikladnoi Spektroskopii, Vol. 63, No. 4, pp. 667–675, July–August, 1996.     

Exciton-magnon interactions in NicMg1−c O single crystals

The effect of chemical composition and temperature on exciton-magnon interactions in Ni_cMg_1?c O single crystals was studied using optical absorption spectra in the region of the magnetic-dipole ³ A _2g (G)→³ T _2g (F) and electric-dipole ³ A _2g (F)→¹ E _g (D) transitions. The two zero-phonon lines at ～7800 and ～7840 cm^?1 on the low-energy side of the magnetic-dipole transition band were assigned to a pure exciton transition and an exciton-one-magnon transition at the center of the Brillouin zone. The intensity of the exciton-one-magnon peak decreases rapidly with increasing magnesium ion concentration and/or temperature, to vanish altogether at T=6 K for c<0.95 and at T=130 K for c≥0.99. Thus, the contribution of long-wavelength magnons in optical absorption spectra of Ni_cMg_1?c O becomes negligible at temperatures substantially lower than the Néel point T _N (the antiferromagnetic ordering temperature). This observation can be explained as being due to a substantial decrease in the characteristic spin-spin interaction length with increasing concentration of the diamagnetic magnesium impurity ions (static disorder) and/or with increasing amplitude of thermal atomic vibrations (dynamic disorder). At the same time, the peak at ～14500 cm^?1, which lies in the electric-dipole transition region and corresponds to excitation of an exciton and two magnons at the Brillouin zone edge, remains visible up to the Néel temperature. This is accounted for by the short-wavelength magnons being sensitive to short-range magnetic order, which persists up to T _N .     

Molecular dynamics simulations of the nano-scale room-temperature oxidation of aluminum single crystals

The oxidation of aluminum single crystals is studied using molecular dynamics (MD) simulations with dynamic charge transfer between atoms. The simulations are performed on three aluminum low-index surfaces ((1 0 0), (1 1 0) and (1 1 1)) at room temperature. The results show that the oxide film growth kinetics is independent of the crystallographic orientation under the present conditions. Beyond a transition regime (100 ps) the growth kinetics follow a direct logarithmic law and present a limiting thickness of ∼3 nm. The obtained amorphous structure of the oxide film has initially Al excess (compared to the composition of Al₂O₃) and evolves, during the oxidation process, to an Al percentage of 45%. We observe also the presence of an important mobile porosity in the oxide. Analysis of atomistic processes allowed us to conclude that the growth proceeds by oxygen atom migration and, to a lesser extent, by aluminum atoms migration. In both cases a layer-by-layer growth mode is observed. The results are in good agreement with both experiments and earlier MD simulations.     

Precision PAC measurements in Er2O3 and Ho2O3 single crystals and structure refinement

The structure of C-form Ho₂O₃ and Er₂O₃ single crystals and powder samples was investigated by the electric quadrupole hyperfine interaction of¹¹¹In(EC)¹¹¹Cd probe ions using the perturbed - angular correlation method (PAC). The resulting set of refined atomic coordinates is compared to X-ray data and used to calculate the orientations of the electric field gradients (EFG) which are reproduced by the PAC measurements in single crystals. The temperature dependence of the coordinates was measured for both substances.     

Restricted dislocation motion in crystals of colloidal dimer particles

At high area fractions, monolayers of colloidal dimer particles form a degenerate crystal (DC) structure in which the particle lobes occupy triangular lattice sites while the particles are oriented randomly along any of the three lattice directions. We report that dislocation glide in DCs is blocked by certain particle orientations. The mean number of lattice constants between such obstacles is Z[over](exp)=4.6+/-0.2 in experimentally observed DC grains and Z[over](sim)=6.18+/-0.01 in simulated monocrystalline DCs. Dislocation propagation beyond these obstacles is observed to proceed through dislocation reactions. We estimate that the energetic cost of dislocation pair separation via such reactions in an otherwise defect free DC grows linearly with final separation, hinting that the material properties of DCs may be dramatically different from those of 2-D crystals of spheres.     

Synthesis and luminescence properties of Ho3+ doped Y2O3 submicron particles

This paper presents comprehensive results of the eco-friendly, large scale fabrication of nearly spherical Ho³⁺-doped Y₂O₃ submicron particles, synthesized using the urea homogeneous precipitation method. The dependence of the photoluminescence emission on the doping concentration was examined to determine the optimum Ho³⁺ concentration in the samples. X-ray diffraction data of the Y₂O₃:Ho³⁺ particles revealed a cubic Y₂O₃ structure. Field emission scanning electron microscopy confirmed the formation of nearly spherical shape particles with a mean diameter of 200±50 nm. The luminescence emission intensity significantly increased with increasing calcination temperature due to the improved crystallinity of the synthesized particles. Strong visible green-yellowish emission due to ⁵F₄; ⁵S₂–⁵I₈ Stokes transitions was observed under constant 450 nm excitation. Simple large scale fabrication along with the strong visible green-yellowish emission might give these particles wide area of applications.