Thin layers of grey arsenic: A molecular orbital study

A thin layer of grey arsenic has been manufactured by molecular beam epitaxy and its He(I) photoelectron spectrum has been recorded. The quasi-relativistic CNDO/1 method has been used to investigate the band structure of {As}₁₁₄ and {As}₂₂₈ clusters: the DOS profiles and their projections are under question. These data were correlated with the periodic crystal orbitals of the EHT quality. The first excitation energy serves as a better estimate of the energy gap between the filled valence band and the empty conduction band.     

Low-lying four-quasiparticle state in 82Rb

The g-factor of the 6⁺ 191.3 keV excited state with a half-life T_1/2=12.3(6) ns in ⁸²Rb populated in the ⁷⁹Br(⁴He,n) and ⁸¹Rb(³He,2n) reactions has been measured by the TDPAD method. On the basis of the experimental g-factor g_exp=+0.670(8) the four-quasiparticle configuration \(\left[ {\pi g_{9/2} \otimes \nu \left( {g_{9/2} } \right)_{7/2}^3 } \right]_{6^ + }\) involving an anomalous neutron coupling has been assigned to this state.     

TRAPDOR double-resonance and high-resolution MAS NMR for structural and template studies in zeolite ZSM-5

A combination of ²⁷Al magic-angle spinning (MAS)/multiple-quantum (MQ) MAS, and ²⁷Al–{¹⁴N} TRAnsfer of Population in DOuble-Resonance (TRAPDOR) nuclear magnetic resonance (NMR) was used to study aluminium environments in zeolite ZSM-5. ²⁷Al–{¹⁴N} TRAPDOR experiments, in combination with ¹⁴N NMR were employed to show that the two tetrahedral peaks observed in the ²⁷Al MAS/3Q-MAS spectra of as-synthesized ZSM-5 are due to aluminium atoms occupying crystallographically inequivalent T-sites. A ¹³C–{²⁷Al} TRAPDOR experiment was used to study the template, tetrapropyl ammonium bromide (TPABr), in the three-dimensional pore system of ZSM-5. The inequivalency of the methyl groups of TPA was observed in the ¹³C–{²⁷Al} TRAPDOR spectra of as-synthesized ZSM-5 and the motion of the methyl end of the propyl chain appeared to be more restricted in the sinusoidal channel than in the straight channel.     

Spontaneous magnetostriction of Y2Fe16Al compound

The structure and magnetic properties of Y₂Fe₁₆Al compound have been investigated by means of x-ray diffraction and magnetization measurements. The Y₂Fe Fe₁₆Al compound has a hexagonal Th$_{2}$Ni$_{17}$-type structure. Negative thermal expansion was found in Y₂Fe₁₆Al compound in the temperature range from 332 to 438K by x-ray dilatometry. The coefficient of the average thermal expansion is \alpha =-3.4\times 10^-5K^-1. The spontaneous magnetostrictive deformations from 293 to 427K have been calculated based on the differences between the experimental values of the lattice parameters and the corresponding values extrapolated from the paramagnetic range. The result shows that the spontaneous volume magnetostrictive deformation \textit{$\omega $}$_{\rm S}$ decreases from 5.4$\times $10^-3to near zero with temperature increasing from 293 to 427K, the spontaneous linear magnetostrictive deformation \textit{$\lambda $}$_{\rm c}$ along the $c$ axis is much larger than the spontaneous linear magnetostrictive deformation \textit{$\lambda $}$_{\rm a}$ in basal-plane in the same temperature range except near 427K.     

Point-defect properties of and sputtering events in the {001} surfaces of Ni3Al I. Surface and point-defect properties

Constant-area and fully relaxed molecular dynamics methods are employed to study the properties of the surface and point defects at and near {001} surfaces of bulk and thin-film Ni, Al and Ni₃Al respectively. The surface tension is larger than the surface energy for all {001} surfaces considered in the sequence: Al (1005?mJ?m^?2)<?Ni₃Al (mixed Ni–Al plane outermost, 1725?mJ?m^?2)<?Ni₃Al (all-Ni-atoms plane outermost, 1969?mJ?m^?2)<?Ni (1993?mJ?m^?2). For a surface of bulk Ni₃Al crystal with a Ni–Al mixed plane outermost, Al atoms stand out by 0.0679?Å compared with the surface Ni atoms and, for the all-Ni-atoms surface, Al atoms in the second layer stand out by 0.0205?Å compared with Ni atoms in the same layer. Vacancy formation energies are about half the bulk values in the first layer and reach a maximum in the second layer where the atomic energy is close to the bulk value but the change in embedding energy of neighbouring atoms before and after vacancy formation is greater than that in the bulk. Both the vacancy formation energy and the surface tension suggest that the fourth layer is in a bulk state for all the surfaces. The formation energy of adatoms, antisite defects and point-defect pairs at and near {001} surfaces of Ni₃Al are also given.     

LiNbO3单晶体直拉法生长时组分过冷所形成的胞状界面和胞状组织

对于沿[0001]生长的LiNbO₃单晶体,组分过冷形成的胞状界面和胞状组织进行了形态学的研究(组分过冷是由于操作上的原因在熔体中掺入了Al₂O₃而引起的),确定了胞状界面和胞状组织的基本形态。胞状界面是由相毗邻的三角锥组成,三角锥的稜锥面为{0112}面组,毗邻的三角锥体间存在沟漕,其中的熔体中浓集溶质。在长成的晶体中的胞状组织或是由{1210}面构成的其母线平行于[0001]方向的稜柱体,或是由溶质浓集的三{1210}面相交而成的三叉。实验观测证实了白丝、白点、云层及溶质尾迹是胞状组织的某种表现,而温度起伏是形成间歇式胞状组织的原因。通过胞状界面的形态研究,确定了形态干扰的某些具体形式,并证实了破坏界面稳定性的形态干扰与界面邻近流体的动量边界层的稳定性有关。文章最后讨论了高熔点氧化物晶体与金属晶体的胞状组织在形态上的差异,认为是由于两类物质的不同熔化熵而产生的。 关键词：     

Study of the pd reaction at ultralow energies using hydrogen liner plasma

The pd reaction (pd → He + γ (5.5 MeV)) is studied in the astrophysical energy collision range of protons with deuterons using the hydrogen liner in the inverse Z-pinch configuration at the pulsed power generator MIG (HCEI, Tomsk). Fundamental characteristics of this and other light-nucleus reactions at ultralow energies are important for problems of basic physics and astrophysics. The knowledge of the energy distribution of the nuclei participating in these reactions is important due to their exponential type of dependence on the collision energy. Two experimental techniques were designed and tested for recovering the energy distribution of liner protons incident on the CD₂ target by using optical detectors and ion collectors. It is shown that the combined use of these two techniques could provide relevant information on the energy distribution of the accelerated protons in the liner. The estimates of the upper limits for the astrophysical S factor and effective cross section of the pd reaction in the proton-deuteron collision energy range of 2.7–16.7 keV are obtained: $\bar S_{pd} (E_{pd} = 10.2 keV) \leqslant 2.5 \times 10^{ - 7} MeV b;\overline \sigma _{pd} (2.7 \leqslant E_{pd} \leqslant 16.7 keV) \leqslant 4 \times 10^{ - 33} cm^2 $ .     

Shape memory behavior in Fe3Al-modeling and experiments

The Fe₃Al alloy with D0₃ structure exhibits large recoverable strains due to reversible slips. Tension and compression experiments were conducted on single crystals of Fe₃Al, and the onset of slip in forward and reverse directions were obtained utilizing high-resolution digital image correlation technique. The back stress provides the driving force for reversal of deformation upon unloading, resulting in a superelastic phenomenon as in shape memory alloys. Using density functional theory simulations, we obtain the energy barriers (GSFE – generalized stacking fault energy) for {1?1?0}〈1?1?1〉 and {1?1?2}〈1?1?1〉 slips in D0₃ Fe₃Al and the elastic moduli tensor, and undertake anisotropic continuum calculations to obtain the back stress and the frictional stress responsible for reversible slip. We compare the theoretically obtained slip stress magnitudes (friction and back stress) with the experimental measurements disclosing excellent agreement.     

Pyroxene inclusions in paleo-Christian mosaic tesserae: a new tool for constraining the glass manufacturing temperature

The mineral inclusions of two orange glass tesserae from paleo-Christian mosaics were investigated in order to derive the melting temperature reached during their production (sourced from Padua and Vicenza, Veneto region, Italy). In particular, clinopyroxene crystals were studied by single-crystal X-ray diffraction and electron microprobe WDS analysis. The crystals show C2/c symmetry, typical of disordered Ca/Na and Mg/Al distributions indicating high-temperature of formation (>700°C). The cation site populations were obtained by combining results from the two experimental techniques enabled us to derive the following stoichiometric formula:

Physisorption and dissociative chemisorption of H2 on sub-nanosized Al$_{13}^{-}$ anion cluster: ab initio study

We have studied the interaction of Al₁₃^-_{13}^{-} anion cluster with H₂. Both the long range interaction and dissociative adsorption have been examined using the established correlated ab initio methods, MP2 and CCSD(T), in conjunction with the augmented correlation consistent basis sets up to aug-cc-pVTZ. The formation of the weakly bound (physisorbed) end-on anion complex Al₁₃^-_{13}^{-}...H₂ is predicted for the interacting Al...H distances of 3.95 ? with the H-H axis pointing towards the ‘hollow’ site of Al₁₃^-_{13}^{-} and binding energy (D_e)D_{e}) of 0.7 kcal/mol at the estimated complete basis set (CBS) limit of CCSD(T). The barrier height for H₂ dissociation on Al₁₃^-_{13}^{-} of 41.6 (42.9) kcal/mol calculated at the ZPVE-corrected CCSD(T)/aug-cc-pVTZ (estimated CCSD(T)/CBS) level is at least twice as large as that evaluated by us for a dissociative adsorption of H₂ on an open-shell Al₁₃ neutral cluster. To our knowledge, this report presents the first “benchmark” quality study of the physisorption and dissociative chemisorption of molecular hydrogen on Al₁₃^-_{13}^{-} anion cluster.     

Eu2+ and Eu3+ based “concentrated phosphors” as converters for UV LED light: two approaches and two new examples

The absolute majority of phosphors are composed of a host lattice and some percentage of an activator. At higher activator concentrations the concentration quenching occurs. However, there are phosphors in which only minor quenching of the emission occurs with increasing of the activator content. Based on the existence of two different valence states of the Eu ion (2+ and 3+), two approaches for the development of “concentrated phosphors”, i.e. light emitting materials in which the activator ion is a main part of the crystal lattice, are discussed. In both approaches, reduced energy migration leading to the luminescence quenching is considered as a main condition to reach a high quantum efficiency of a concentrated phosphor. Two kinds of phosphors—Eu²⁺-doped alumosilicate and Eu³⁺-doped oxyfluoride—are used as an experimental basis for this discussion. Starting from the stoichiometric Ca_1-xEu_x²⁺Al₂Si₂O₈\mathrm{Ca}_{1-x}\mathrm{Eu}_{x}^{2+}\mathrm{Al}_{2}\mathrm{Si}_{2}\mathrm{O}_{8} anorthite and Eu³⁺OF oxyfluorides, the non-stoichiometric powders with Eu²⁺_0.92Al_1.76Si_2.24O₈\mathrm{Eu}^{2+}_{0.92}\mathrm{Al}_{1.76}\mathrm{Si}_{2.24}\mathrm{O}_{8}, Eu³⁺(O, F)_2,35 and Eu³⁺(O, F)_2,16 compositions were synthesized by a solid state reaction and investigated. It was shown that—in spite of the almost 100% Eu concentration—light converters with high quantum efficiency of more than 45% can be realized. A possible application of these materials as UV LED light converters for white light emitting diodes are discussed as well.     

Effects of substitutional impurity Au and Si atoms on antiphase boundary energies in Ti3Al: A first principles study

Effects of substitutional impurity atoms Au and Si on the energies of antiphase boundaries (APBs) on {1100} and (0001) planes in a Ti₃Al intermetallic compound were examined using first principles calculations. Au additions reduce the energies of APBs on both {1100} and (0001) planes by up to more than 40%. The reduction tends to be more remarkable especially when the added Au atom has larger number of Al atoms on its second-nearest neighbor sites rather than on first-nearest neighbor ones. In addition, in the case of Si addition, a significant energy reduction was found only for APBs on (0001) planes, and no remarkable dependence of APB energies on the coordinating atoms was found even for APBs on (0001) planes. These results are crucial to both understanding of the effect of APBs on the impurity diffusivity and predicting the ability of impurity atoms to stabilize antiphase domain structure that increases the strength of Ti₃Al dramatically.     

The energy dependence of the {111} and {100} tilt grain boundaries on disorientation angle in Ni<Subscript>3</Subscript>Al

Dependence of the energy of {111} and {100} boundaries on tilt angle θ is investigated by the molecular dynamics method using intermetallic Ni₃Al as an example. It is shown that the energy (per single grain dislocation) of grain boundaries in the {111} planes is higher than that of the grains located in the {100} planes. __________ Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 11, pp. 33–35, November, 2007.     

On the mechanism of the interaction between oxygen and close-packed single-crystal aluminum surfaces

Using periodic first principles simulations we investigate the interaction of oxygen molecules with both regular Al(111) and Al(001) surfaces as well as a stepped Al(111) substrate. The limitation of this approach is the use of thin metallic slabs with a limited range for their coverage by adsorbed oxygen. The advantage is the detailed modeling that is possible at an atomic level. On the regular Al(111) surface, we have been able to follow the oxidation process from the approach of O₂ molecules to the surface, through the chemisorption and absorption of O atoms, up to the formation of first Al₂O₃ formula units. An energetically feasible mechanism for the formation of these Al₂O₃ ‘molecules’ is proposed but their aggregation to Al₂O₃ growth nuclei can only be surmised. On the Al(001) surface, absorption of oxygen atoms occurs more readily without any restrictions on the density of their surface overlayer, in agreement with the failure to observe a distinct chemisorption stage for O on Al(001) experimentally. The stepped Al(111) surface contains both {111} and {001} microfacets: the latter are obviously preferred for penetration of the oxygen adatoms into the subsurface space of the substrate. Before considering the O/Al interfaces the computational method is tested thoroughly by simulations on bulk Al and close-packed aluminum surfaces.     

Photoluminescence properties of Y0.75-xGdxAl0.10BO3:Eu3+0.10, 0.05R3+ (R= Sc, Bi) (0.00≤x≤0.45)

Y$_{0.75 - x}$Gd_xAl_0.10BO$₃:Eu$^{3+}_0.10, 0.05R³⁺ ($R$=Sc, Bi) ($0.00 ≤ x ≤ 0.45$) powder samples are prepared by solid-state reaction and their luminescence properties are investigated. With the replacement of Y³⁺$ ions by Sc³⁺$ (or Bi³⁺)$ and Gd³⁺$ ions in (Y,Al)BO$₃:Eu, the intensities of emission at 254 and 147~nm are remarkably improved, because Sc³⁺$ ions can absorb UV light and transfer the energy to Eu³⁺$ ions efficiently. Moreover, Gd³⁺$ and Bi$^{3 + }$ ions act as an intermediate ``bridge' between the sensitizer and the activator (Eu³⁺)$ in energy transfer to produce light in the (Y, Gd)BO$₃:Bi³⁺$, Eu³⁺$ system more effectively. After doping an appropriate concentration of Gd³⁺$ into Y$_{0.50}$Gd$_{0.25}$Al_0.10BO$₃:Eu³⁺_{0.01}$, Bi$^{3+}_{0.05}$, the emission intensity reaches its maximum, which is nearly 110{\%} compared with the red commercial phosphor (Y,Gd)BO$₃:Eu and better chromaticity coordinates (0.650, 0.350) are obtained.     

Dislocation formation and twinning from the crack tip in Ni3Al: molecular dynamics simulations

The mechanism of low-temperature deformation in a fracture process of L12 Ni3Al is studied by molecular dynamic simulations.Owing to the unstable stacking energy,the [01ˉ1] superdislocation is dissociated into partial dislocations separated by a stacking fault.The simulation results show that when the crack speed is larger than a critical speed,the Shockley partial dislocations will break forth from both the crack tip and the vicinity of the crack tip;subsequently the super intrinsic stacking faults are formed in adjacent {111} planes,meanwhile the super extrinsic stacking faults and twinning also occur.Our simulation results suggest that at low temperatures the ductile fracture in L12 Ni3Al is accompanied by twinning,which is produced by super-intrinsic stacking faults formed in adjacent {111} planes.     

The structures and properties of FeSin/FeSi\hbox{$_{\mathsf{n}}^{+}$}+n/FeSi\hbox{$_{\mathsf{n}}^{-}$}−n (n = 1 ~ 8) clusters

The geometry, stability, and electronic properties of iron-doped silicon clusters FeSi _n /FeSi\hbox{$_{n}^{+}$}+n/FeSi\hbox{$_{n}^{-}$}?n (n = 1 ~ 8) have been systematically investigated using the density functional theory (DFT) approach at the B3LYP/6-311+G* level. Our results show that the ground state structures of FeSi _n /FeSi\hbox{$_{n}^{+}$}+n/FeSi\hbox{$_{n}^{-}$}?n change from planar to three-dimensional for n > 3. Bipyramidal structures, or their face-capped isomers, are favored for the larger clusters. For neutral FeSi _n clusters, their ground state structures are the trigonal, tetragonal, capped tetragonal, capped pentagonal, and combined tetragonal bipyramids for n = 4 ~ 8, respectively. The lowest-energy structures of the anionic FeSi\hbox{$_{n}^{-}$}?n clusters essentially retain similar frameworks to their neutral counterparts, while those of the cationic FeSi\hbox{$_{n}^{+}$}+n clusters are significantly deformed; this is confirmed by their calculated ionization potential and electronic affinity values. For most of the stable structures, the spin electronic configurations are s = 1 or 2 for neutral FeSi _n , s = 3/2 or 5/2 for ionic FeSi\hbox{$_{n}^{+}$}+n/FeSi\hbox{$_{n}^{-}$}?n. The average binding energy values generally increase with increasing cluster size, indicating the clusters can continue to gain energy during the growth process. Fragmentation and second-order energy peaks (maxima) are found at n = 2, 5, and 7 for FeSi _n /FeSi\hbox{$_{n}^{-}$}?n, n = 4 and 6 for FeSi\hbox{$_{n}^{+}$}+n, suggesting that these clusters possess higher relative stability. Furthermore, the HOMO-LUMO gap values show that anionic FeSi\hbox{$_{n}^{-}$}?n have greater chemical reactivity than cationic FeSi\hbox{$_{n}^{+}$}+n and neutral FeSi _n , except when n = 7.     

Energy spectrum of photons produced by neutrino (antineutrino) scattering on electrons. Effect of possible neutrino oscillations

The energy spectrum of photons emitted in neutrino (antineutrino) scattering on electrons at E_v ? m_v is calculated with the assumption that the neutral electron flow has an arbitrary (V, A) structure. The result obtained is generalized to the case of possible neutrino oscillations, \(v_e \begin{array}{*{20}c} { - \to } \\ { \leftarrow - } \\ \end{array} v_\mu , \overline v _e \begin{array}{*{20}c} { - \to } \\ { \leftarrow - } \\ \end{array} \overline v _\mu \) , at an arbitrary neutrino mixing angle. Using the Weinberg-Salam model (sin²θ_W = 0.23) estimates of the sections dσ_γ/dω and σ_γ are obtained with consideration of the reactor antineutrino flux \(\bar v_e \) . The contributions from charged and neutral lepton fluxes and their interference to dσ_γ/dω are compared.     

Charakteristische Energieverluste bei der Streuung mittelschneller Elektronen an Aluminium-Oberflächen

The energy distributions of electrons scattered by variously treated (111) surfaces of aluminium crystals and their dependence on scattering angle has been measured by an electrostatic analyser with a spherical condenser. Etched surfaces show in the diffraction maxima discrete energy losses with intensities similar to those of thin aluminium foils. Electrolytically polished surfaces (H₃PO₄+CrO₃ bath) show no diffraction patterns of Al, and the energy distribution is that of aluminium oxide. After removal of the oxide film, the diffraction pattern of even surfaces appears. In the diffraction maxima the intensity of the energy loss of 6·7 eV is high; the intensity of the energy loss of 14·9 eV increases with increasing order of the diffraction maxima. The angular distributions of the intensities of the discrete energy losses near the diffraction spots are similar to those observed at thin foils and agree with theory.     

Features of the crystal structure of disperse carbides in alpha titanium

Investigations of disperse nonmetallic inclusions in unalloyed alpha titanium VT1-0 have been performed by using transmission electron (including scanning and high-resolution) microscopy. Characteristic electron energy losses spectroscopy has shown that these inclusions are titanium carbide particles. It has been revealed that the disperse carbides are formed in the titanium hcp matrix as a phase based on the fcc sublattice of titanium atoms. The inclusion–matrix orientation relationship corresponds to the well-known Kurdyumov–Sachs and Nishiyama–Wassermann relationships [ 2[`11] 0 ]<sub>\upalpha</sub> ||[ 011 ]<sub>\updelta</sub> \text and ( 000[`1] )_\upalpha ||( 1[`1] 1 )_\updelta {\left[ {2\overline {11} 0} \right]_{{\upalpha }}}\parallel {\left[ {011} \right]_{{\updelta }}}{\text{ and }}{\left( {000\overline 1 } \right)_{{\upalpha }}}\parallel {\left( {1\overline 1 1} \right)_{{\updelta }}} .