Microstructure of Ag/BaTiO3 films grown on MgO(100) substrate under external electric field

By applying an electric field parallel to the substrate surface, highly ordered Ag nanoparticles were homogeneously embedded in BaTiO₃ (BTO) films grown on a MgO(100) substrate. Transmission electron microscopy studies show that the BTO film is [100]-oriented. The general crystallographic orientation relationships between the composite film and MgO substrate are [100]_BTO//[100]_Ag//[100]_MgO and (010)_BTO//(010)_Ag//(010)_MgO. However, in films grown without an external electric field, Ag particles grow with random orientations and the BTO matrix is polycrystalline. Thus, electric fields are thought to meliorate the quality of the films by changing the growth orientation. In addition, the BTO matrix and Ag particles were found to be multiply twinned from studies on cross-sectional specimens. The contribution is discussed of Ag particles with ordered growth orientation and the large amount of BTO microtwins with higher dielectric constant to the improved optical properties of the as-prepared composite films.     

Structure determination of ethylene adsorbed on Ag(100) surface by multiple-scattering cluster method

The carbon K-shell near edge X-ray absorption fine structure (NEXAFS) spectra of gas-phase ethylene molecules and ethylene adsorbed on Ag(100) have been calculated by the multiple scattering cluster method (MSC) for the first time. The calculated results show that carbon-hydrogen scattering resonances exist in the carbon K-shell NEXAFS spectra for both gas-phase ethylene molecules and ethylene adsorbed on the metal surface. By a comparison between the theoretical results and experimental spectra, we have found that ethylene molecules are adsorbed on the Ag(100) surface taking a four-fold hollow-site with the direction of the CC bond parallel to the [001] or [010] direction, the bond lengths of CC and AgC are equal to 1.40 ± 0.02 and 1.96 ± 0.03 Å, respectively. These results can be compared with that of the C₂H₄-Cu(100) system.     

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 }}} .     

Ni51Zr49非晶合金晶化过程的电子显微镜研究

用透射电子显微镜对Ni₅₁Zr₄₉非晶合金的晶化过程进行了研究,发现晶化初期首先从非晶基体上析出的是具有C心单斜点阵的NiZr＇相,a=0.3268nm,b=0.4101nm,c=0.5224nm,β=71.8°。与稳定相NiZr有很明确的取向关系:[100]_NiZr＇∥[100]_NiZr [001]_NiZr＇∥[110]_NiZr。它可以看成是NiZr相的亚稳态或超结构。随温度升高,逐渐转变成NiZr相。温度再高时,在非晶基体上还会析出少量Ni₁₀Zr₇相。晶化初期,无论是NiZr还是NiZr＇相,都是以多次孪晶的形式析出。孪晶有这两种基本形式,一种是以NiZr或NiZr＇的[021]方向为轴的180°孪晶,一种是以NiZr的[001]或NiZr＇的[010]方向为轴的36°旋转孪晶,其它孪晶为这两种孪晶方式的重复与组合。随着温度的升高,孪晶逐渐减少。 关键词：     

On the rotation of non-epitaxy crystallites on single crystal substrate

The experimental results of Masson et al. [Surf. Sci. 27 (1971) 463] were further interpreted with regard to the rotation behavior of non-epitaxy Au crystallites on a KCl(100) substrate, which developed into primary epitaxy ([111]_Au 6 [100]_KCl; [11&#x0304;0]_Au 6 [010]_KCl), and “second” epitaxy (in fact [100]_Au 6 [100]_KCl; [010]_Au 6 [010]_KCl and [100]_Au 6 [100]_KCl; [010]_Au 6 [011]_KCl) upon annealing at 94°C. These epitaxy orders were clarified to be nonsequential events on the basis of the development of electron diffractions (220), (111) and (200) of Au. The “second” epitaxy can be attributed to the later formation of a (100)_Au|(100)_KCl contact in comparison with the preferred (111)_Au|(100)_KCl contact in the as-deposited state. The Au crystallites with irrational contact plane should have rotated and changed shape before bifurcating into (111)_Au|(100)_KCl and (100)_Au|(100)_KCl contact, upon which viscous rotation was still feasible, until the primary and “second” epitaxy were reached, respectively.     

Crystallographic shear of polymorphic TiO<Subscript>2</Subscript> nanocondensates with enhanced Cr<Subscript>2</Subscript>O<Subscript>3</Subscript> dissolution via pulsed laser ablation

TiO₂ nanoparticles with enhanced solid solution of Cr up to 16 wt% in polymorphs of rutile, anatase, brookite, α-PbO₂-type, and occasionally baddeleyite-type were synthesized via pulse laser ablation on ceramic TiO₂ target dissolved with Cr₂O₃ or clamped Cr/Ti plates in air. Analytical electron microscopic observations indicated these nanocondensates have prevalent crystallographic shear (CS) along specific planes to form superstructures. The rutile type typically shows (100) and (010) CS besides the conventional ones rotating about the [111] zone axis as reported for ambient samples. The CS planes are parallel to (001) for anatase, (001) and ([`1] \overline{1} 10) for brookite, whereas (001) and {1[`3] \overline{3} 1} for the α-PbO₂-type TiO₂ with varied extent of Cr dissolution. Surface modification, as a result of Cr dissolution and/or internal stress, was observed for all the polymorphs.     

Structural phase transition and structural properties in oxygenated La2CuO4+y; y ∼0.02

The crystal structure of the oxygenated La₂CuO_4+y; y ～0.02 has been studied by X-ray diffraction. It is found that the structural phase transition from tetragonal to orthorhombic symmetry occurring at about 450 K (Tc) is of second order and shows diffuse scattering above Tc. The diffuse scattering is related to static and/or dynamic short-range order of cooperative tilts of rigid-like elongated CuO₆ octahedra, which make two-dimensional networks stacked along the [001] axis. The structures at room temperature and 210K are determined using a 4-circle X-ray diffractometer and have the orthorhombic space group ¹⁰D_2h-Pccn. The structure is mainly characterized by anisotropic cooperative tilts of the CuO₄ octahedra around the [100]_p and [010]_p primitive axes in two-dimensional octahedron-networks, where suffix “p” means pseudo K₂NiF₄-type structure. The anisotropy of the tilting-angles results from pushing by excess oxygen atoms to apical oxygen atoms of the CuO₆ octahedra. It is also found by refinement of the structure that the excess oxygen atoms are randomly sited at the atomic coordinates (1/4,1/4,0.244) and/or (1/4, 1/4,0.279).     

Dispersion of low frequency phonons in the deuterated naphthalene crystal

The dispersion curves of the external and the four lowest internal phonon modes in d₈-naphthalene (C₁₀D₈) crystal have been measured by coherent inelastic neutron scattering for the [010] and [100] directions at 98K and partially at 5K. The results are compared with calculations based on model atom-atom “6-exp” potential with the Kitaigorodski set of parameters for C-C, C-H and H-H interactions.     

X-ray diffraction studies of the structure of nanocrystals in Fe<Subscript>73.5</Subscript>Si<Subscript>13.5</Subscript>B<Subscript>9</Subscript>Nb<Subscript>3</Subscript>Cu<Subscript>1</Subscript> soft magnetic alloys before and after thermomechanical treatment

The structure of the Fe_73.5Si_13.5B₉Nb₃Cu₁ soft magnetic alloy has been investigated using X-ray diffraction in transmission geometry. The initial alloy prepared by rapid quenching from the melt has a short-range order (∼2 nm) in the atomic arrangement, which is characteristic of the Fe-Si structure with a body-centered cubic lattice. The alloy subjected to annealing contains Fe-Si nanocrystals with sizes as large as 10–12 nm. The annealing under a tensile load leads to an extension of the nanocrystal lattice so that, after cooling, a significant residual deformation is retained. This can be judged from the relative shifts of the (hkl) peaks in the X-ray diffraction patterns measured for two orientations of the scattering vector, namely, parallel and perpendicular to the direction of the load applied. The deformation is anisotropic: within the accuracy of the experiment, no distortions in the [111] direction are observed and the distortions in the [100] direction are maximum. It is known that crystals with a composition close to Fe₃Si exhibit a negative magnetostriction; i.e., their magnetization induced under a load (Villari effect) applied along the [100] direction is perpendicular to this direction along one of the easy magnetization ([010] or [001]) axes. In the alloy, the orientation of the nanocrystal axes is isotropic and the majority of the nanocrystals have a composition close to Fe₃Si. The direction of magnetization of these nanocrystals is determined by the residual deformation of their lattice and lies near the plane perpendicular to the direction of the tensile load applied during heat treatment. This is responsible for the appearance of transverse magnetic anisotropy of the easy-plane type in the Fe_73.5Si_13.5B9Nb₃Cu₁ alloy.     

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.     

Hydrothermal synthesis and electrochemical properties of α-MoO3 nanobelts used as cathode materials for Li-ion batteries

Uniform α-MoO₃ nanobelts were successfully synthesized by the hydrothermal process at 180°C for 20 h of the acidic solutions with different pH values of 0–0.75, adjusted using HCl (conc.). XRD and SEM results revealed that the pH of the precursor solutions played an important role in the phase, impurities, and morphology of the products. At the pH=0, the perfect α-MoO₃ nanobelts with a few tens of microns long were synthesized. By the TEM characterization, orthorhombic MoO₃ has a distinctive layered structure along the [010] direction, consisting of distorted MoO₆ octahedrons connected by common corners along the [100] direction and common edges along the [001] direction. The electrochemical measurement showed that the α-MoO₃ nanobelts have high specific charge capacity.     

Calculation of band structure in (101)-biaxially strained Si

The structure model used for calculation was defined according to Vegard’s rule and Hooke’s law. Calculations were performed on the electronic structures of (101)-biaxially strained Si on relaxed Si_1−X Ge _X alloy with Ge fraction ranging from X = 0 to 0.4 in steps of 0.1 by CASTEP approach. It was found that [±100] and [00±1] valleys (δ₄) splitting from the [0±10] valley (Δ₂) constitute the conduction band (CB) edge, that valence band (VB) edge degeneracy is partially lifted and that the electron mass is unaltered under strain while the hole mass decreases in the [100] and [010] directions. In addition, the fitted dependences of CB splitting energy, VB splitting energy and indirect bandgap on X are all linear. Supported by the National Pre-research Foundation of China (Grant Nos. 51308040203 and 51408061105DZ0171)     

Magnetic ordering in (110) Eu films in an applied magnetic field

Below its ordering temperature (T _N = 90 K), bulk bcc Eu has a helical magnetic state with propagation vectors along the three equivalent 〈100〉 directions. In contrast, epitaxial (110)Eu films exhibit a unique magnetic ordering: the domain with a magnetic helix propagating along the in-plane [001] direction vanishes on cooling, at the expense of other domains with helices propagating along [100] and [010]. This paper is devoted to the study of the stability of the magnetic domains in an external magnetic field using neutron scattering experiments and macroscopic magnetization measurements. The helix propagating along the [001] direction can be restored by the application of an external field along this direction. On the contrary, when a magnetic field is applied along an intermediate direction, specifically [10], the domain with a helix propagating along [001] is suppressed. Both effects depend on the film thickness. They are explained if one considers that, because of the low magnetic anisotropy of Eu, a helix with a propagation vector parallel to (or close to) the applied magnetic field is energetically more favourable than cycloidal structures with unchanged propagation vectors. Finally, the amplitudes of the propagation vectors and their directions (that are modified in films compared to bulk) do not vary under magnetic field.     

Brillouin scattering in KH3 (SeO3)2 above the transition temperature

The Brillouin scattering measurement in KH₃(SeO₃)₂ above the transition temperature shows a large anomaly in hypersonic velocity of the transverse wave with the wave vector q = [010] and the polarization ξ = [001], which indicates acoustic phonon softening.     

Polarized hydrogen bonds and dielectric properties of glycine glicinium perrhenate

Glycine glycinium perrhenate is a new hydrogen bonded crystalline material that exhibits several phase transitions at low and high temperature. At room temperature the structure shows some special features. One dimensional polar chains, linked by strong hydrogen bonds exist parallel to [100], [010] and [–110]. The structural, thermal and dielectric properties of this new perrhenic salt are presented and a relationship is established.     

LEED and AES study of the interaction of H2S and Mo (100)

Previous studies of the adsorption of H₂S on Mo (100) at low pressures have been extended to higher pressures. Earlier work was repeated on two separate crystals to ensure reproducibility. The initial rate of sulphure adsorption as measured by AES is proportional to the partial pressure of H₂S and not strongly dependent on temperature indicating a non-activated initial process. For pressures up to 10^?2Torr no MoS₂ nuclei were seen over a wide range of temperatures. The first appearance of MoS₂occurred after an exposure of 0.1 Torr H₂S for 30 min with the crystal at 500°C. Diffraction from the MoS₂ was weak indicating that the nuclei were not fully developed. Four-fold symmetrical streaks from the underlying metal could be seen, thus enabling the epitaxy to be deduced by inspection. The basal plane of MoS₂aligns parallel to the original Mo (100) surface with [100]MoS₂∥[010] forming one domain and [100]MoS₂∥[001]Mo forming another. The change from a 2D chemisorbed sulphur layer to a 3D bulk compound produces significant changes in Auger spectra at low energies.     

Structural properties of high-quality sputtered Fe films on Al2O3(1120) and MgO(001) substrates

High-quality thin Fe films were deposited on MgO(001) and Al₂O₃(1120) substrates in the thickness range from 7 to 50 nm. The structural properties have been studied by out-of-plane and in-plane X-ray scattering experiments. From the out-of-plane measurements the electron density profile was determined together with interface and surface roughness parameters. Fe on Al₂O₃ grows along the [110]-direction with a structural coherence length comprising about the total film thick ness and a very small mosaicity. From in-plane scattering experiments a three-domain structure was observed. On MgO(001) substrates Fe grows in the [001]-direction, with the Fe [100]-axis parallel to the MgO [110]-axis. On both substrates, the Fe films exhibit a very small surface and interface roughness, indicative for a high quality of the sputtered samples.     

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.     

Bi-Sr-Ca-Cu-O2212相超导单晶的定向生长

用定向凝固法已成功地生长出Bi-Sr-Ca-O2212相的超导大单晶,最大的单晶尺寸达到19×3×2mm³。定向生长的单晶(001)面平行于生长方向,[100]方向为单晶的定向生长方向。劳厄像表明大晶体确为单晶,其质量比其它方法生长的单晶要高。氧气中退火后的单晶电阻测量和交流磁化率测量表明,零电阻温度T_c(0)=81.5k。 关键词：     

Neutron scattering study of the ferroelectric phase transition of SbSI

The paraelectric-ferroelectric phase transition of SbSI has been studied using neutron scattering. Several low frequency phonon branches have been observed. In particular, it has been shown that the [100] and [010] transverse acoustic modes polarized along the [001] direction with the same symmetry as the soft mode, exhibit very anisotropic dispersion relations in reciprocal space. For large q values, an anomalous dispersion relation and a very large temperature dependence have been observed. All these effects are shown to be due to a coupling with a soft mode-central component entity. This entity was observed away from the zone center, but at the zone center, in contrast with the light scattering measurements, no well-defined soft mode response could be observed.