Ab initio calculations of generalized-stacking-fault energy surfaces and surface energies for FCC metals

The ab initio calculations have been used to study the generalized-stacking-fault energy (GSFE) surfaces and surface energies for the closed-packed (1 1 1) plane in FCC metals Cu, Ag, Au, Ni, Al, Rh, Ir, Pd, Pt, and Pb. The GSFE curves along (1 1 1) direction and (1 1 1) direction, and surface energies have been calculated from first principles. Based on the translational symmetry of the GSFE surfaces, the fitted expressions have been obtained from the Fourier series. Our results of the GSFEs and surface energies agree better with experimental results. The metals Al, Pd, and Pt have low γ_us/γ_I value, so full dislocation will be observed easily; while Cu, Ag, Au, and Ni have large γ_us/γ_I value, so it is preferred to create partial dislocation. From the calculations of surface energies, it is confirmed that the VIII column elements Ni, Rh, Ir, Pd, and Pt have higher surface energies than other metals.     

Generalized stacking fault energy in FCC metals with MEAM

The second nearest-neighbor modified embedded atom method (2NN-MEAM) is used to investigate the generalized stacking fault (GSF) energy surfaces of eight FCC metals Cu, Ag, Au, Ni, Pd, Pt, Al and Pb. An offset is observed in all the metals for the displacement δ_us of unstable stacking fault energy from the geometrically symmetric displacement point . The offset value is the greatest for Al and the smallest for Ag. By analyzing the stable stacking fault energy γ_sf and unstable stacking fault energy γ_usf, it can be predicted that stacking fault is more favorable in Cu, Ag, Au, and especially in Pd than the other metals, while it is most preferred to create partial dislocation for Ag and to create full dislocation for Al.     

Investigating the effects of phosphorus in a binary-phase TiAl-Ti<Subscript>3</Subscript>Al alloy by first-principles: from site preference,interfacial energetics to mechanical properties

We investigate the site preference of phosphorus (P) and its effects on the mechanicalproperties of the binary phase TiAl-Ti₃Al alloy using a first-principles method in combinationwith empirical criterions. We show that P is energetically sitting at the substitutionalAl site in the Ti₃Al layer of the TiAl/Ti₃Al interface, which can beunderstood from the difference of electronegativity between P and Ti/Al. Both the cleavageenergy (γ _cl ) and the unstablestacking fault energy (γ _us ) decrease withthe presence of P, which indicates the strength of the TiAl/Ti₃Al interface will be weaker andthe mobility of the dislocation will be easier induced by P. Further, we demonstrate thatthe ratio of γ _cl /γ _us of TiAl/Ti₃Alinterface with P is 5.03, 0.19% lower than that of the clean TiAl/Ti₃Al interface, suggesting thatthe P impurity will slightly reduce the ductility of the TiAl/Ti₃Al interface.     

The 56Fe(α, γ)60Ni reaction at excitation energies in the region of the giant dipole resonance

Excitation functions for the ⁵⁶Fe(α, γ₀)⁶⁰Ni and ⁵⁶Fe(α, γ₁)⁶⁰Ni reactions have been measured at 90° to the beam direction over the bombarding energy range 8.0–17.6 MeV. Gamma-ray angular distributions were measured at ten bombarding energies. Excitation functions for the ⁵⁹Co(p, γ₀)⁶⁰Ni and ⁵⁹Co(p, γ₁)⁶⁰Ni reactions were measured over the range E_x = 16.58–16.92 MeV and compared with the (α, γ) data. The angular distribution data indicate that the (α, γ₀) and (α,γ₁) reactions proceed through 1^?, and 1^? and 3^? states, respectively. The (α, γ) excitation functions are discussed with respect to isospin splitting of the ⁶⁰Ni giant dipole resonance. The fine structure observed in the excitation functions is shown to be most probably due to Ericson fluctuations. The gross (α, γ) cross sections are shown to be in reasonable agreement with the results of calculations made using the theory of Hauser and Feshbach assuming excitation of the giant dipole resonance.     

Spin polarization in 16O-induced heavy-ion reactions

The circular polarization P_γ of γ-rays from ¹⁶O-induced reactions on ²⁷Al, ⁴⁸Ti, ⁵⁸Ni and ⁶²Ni at 100 MeV incident energy has been measured in coincidence with projectile-like fragments detected at angles behind the grazing angle. The dependence of P_γ on the reaction Q-value, on the fragment atomic number and, for ¹⁶O+⁴⁸Ti, on the scattering angle was investigated.The results show that deep-inelastic (DI) collisions in these fairly light heavy-ion systems are associated with predominantly negative scattering angles. The average value of P_γ(DI) = 0.6 obtained for ¹⁶O + Ni at θ_lab= 35° is consistent with pure negative-angle scattering. The magnitude of P_γ(DI) is smaller for the two lighter systems which is interpreted as mainly arising from the increasing probability for orbiting trajectories leading to scattering angles beyond 180°Trajectory calculations within a classical friction model were performed, and the parameter dependence of the results was studied. Strong radial friction forces were found necessary to simulate the observed negative-angle cross sections.     

New data on the mechanism of decay of the giant dipole resonance in the <Superscript>58</Superscript>Ni nucleus

New data on the mechanism of decay of the giant dipole resonance in the ⁵⁸Ni nucleus are obtained from an analysis of the experimental cross sections for the photonucleon reactions ⁵⁸Ni(γ, p_i)⁵⁷Co and ⁵⁸Ni(γ, n_i)⁵⁷Ni. The method used in this analysis takes into account both the energy spread of the dipole strength concentrated in various isospin components of the giant dipole resonance and the spread of the spectroscopic strength of the populated nucleon-hole states over the levels of the final nuclei. The entire body of experimental spectroscopic information about the levels of the final nuclei ⁵⁷Co and ⁵⁷Ni is employed. It is found that the probability of the semidirect mechanism of decay of the giant dipole resonance in the ⁵⁷Ni nucleus lies in the range 0.16–0.3. The probability of semidirect processes is much higher in the (γ, n) channel (0.28–0.62) than in the (γ, p) channel (0.07–0.17).     

In vitro investigation of protein adsorption and platelet adhesion on inorganic biomaterial surfaces

The aim of this paper was to study the surface properties, protein adsorption and platelet adhesion behaviors of diamond-like carbon (DLC) and titanium (Ti) films. The surface energy and microstructures of these films were characterized by contact angle measurement and atomic force microscopy (AFM). A modified Coomassie brilliant blue (CBB) protein assay was used to study the amount of adsorbed proteins. Platelet adhesion was assessed by scanning electron microscopy (SEM). The AFM results show that the DLC film is smoother than Ti. Protein adsorption results from CBB protein assay show that the ratio of adsorbed albumin (Alb) to IgG (R_A/I) on DLC is larger than Ti, which coincide with the sequence of the ratio of interfacial tension between solid surface and Alb (γ_S,Alb) to interfacial tension between surface and IgG (γ_S,IgG) (γ_S,Alb/γ_S,IgG). The DLC film has a preferential adsorption for Alb. The results suggest that the ratio of γ_S,Alb/γ_S,IgG may indicate an Alb/IgG affinity ratio of materials. More platelets adhere on Ti film than on DLC, which may correspond to the surface roughness of materials. The conclusion is the blood compatibility of DLC seems to be better than Ti.     

Thermal neutron captureγ-ray spectroscopy of59Ni and61Ni

Theγ-radiation emitted after thermal neutron capture in isotopically enriched⁵⁸Ni and⁶⁰Ni was measured at the ILL high flux reactor by means of Ge/NaI detectors operated in Compton suppression and pair spectrometer mode. The neutron binding energies were determined asB _n (⁵⁹Ni)=8999.15(23) keV and B_n(⁶¹Ni)=7820.07(20) keV; some 95% of the totalγ-ray fluxes through^59,61Ni were assigned. Theγ-ray strength functions of the primary transitions and the level densities are discussed.     

Projectile-like fragments excitation and gamma-rays emission after the deep inelastic reaction of32S on58Ni

The deep-inelastic reaction induced by 143 MeV³²S on⁵⁸Ni have been studied detecting projectile-like fragments (PLF) in coincidence withγ-rays in NaI(TI) scintillators. γ-ray multiplicity and anisotropy have been derived for Z_plf=14, 15 as a function of energy loss and/or γ-energy. The information obtained are compared with a discrete γ-line study of the same reaction. The effect of the exit channel selection (ejectileZ, energy loss,E _γ) on the γ-observables is discussed in connection with the evidence of a strong PLF γ-emission.     

Solid-state synthesis and phase transformations in Ni/Fe films: Structural and magnetic studies

We have used X-ray diffraction, volume magnetocrystalline anisotropy constant and resistance measurements to study solid-state synthesis in Ni(0 0 1)/Fe(0 0 1), Ni/Fe(0 0 1) and Ni/Fe thin films with the atomic ratio between Fe and Ni of 1:1 (1Fe:1Ni), and 3:1 (3Fe:1Ni). We have found that the formation of Ni₃Fe and NiFe phases in the 1Fe:1Ni films takes place at temperatures ∼620 and ∼720 K, correspondingly. In the case of the 3Fe:1Ni films the solid-state synthesis starts with Ni₃Fe and NiFe phase formation at the same temperatures as for the 1Fe:1Ni films. The increasing of annealing temperature above 820 K leads to the nucleation of a paramagnetic γ_par phase at the FeNi/Fe interface. The final products of solid-state synthesis in the Ni(0 0 1)/Fe(0 0 1) thin films are crystallites which consist of the epitaxially intergrown NiFe and γ_par phases according to the [1 0 0](0 0 1)NiFe||[1 0 0](0 0 1)γ_par orientation relationship. The crystalline perfection and epitaxial growth of the (NiFe+γ_par) crystallites on the MgO(0 0 1) surface allow to distinguish (0 0 2)γ_par and (0 0 2)NiFe X-ray peaks (the cell parameters are: a(γ_par)=0.3600±0.0005 nm and a(NiFe)=0.3578±0.0005 nm, correspondingly). At low temperatures the paramagnetic γ_par phase undergoes the martensite _γpar→α^′${\gamma }_{\mathrm{par}}\to {\alpha }^{\prime }$ phase transition which can be hindered by thermal and epitaxial strains and epitaxial clamping with a MgO substrate. On the basis of the studies of the thin-film solid-state synthesis we predict the existence of two novel structural phase transformations at the temperatures of about 720 and 820 K for alloys of the invar region of the Fe–Ni system.     

SiCN thin film prepared at room temperature by r.f. reactive sputtering

Silicon–carbon nitride (SiCN) thin films were deposited on Si substrate at room temperature by r.f. reactive sputtering. Fourier transform infrared spectroscopy (FTIR), optical absorption spectra (α(λ)) and electrical conductivity (σ) were studied for the thin films. The effect of the annealing on IR and σ was investigated at different temperatures. IR analysis indicates that Si–H, C–N, Si–C, Si–N, C–N and CN bonds are present in a-SiCN:H films. A shift of the stretching mode for Si–H bond to the high-wavenumber side is observed with increasing the nitrogen flow ratio γ_N2(=N₂/(Ar+H₂+N₂+CH₄)). The shift is from 2000 to 2190 cm⁻¹ when γ_N2=13.7%. The study shows that the film structure and optical and electrical properties are obviously modified readily by controlling the process parameters of deposition. The improvement in the film properties, e.g., good thermal stability, is explained mainly in terms of the cross-linked structure between the Si, C and N atoms.     

Possible influence of ground state baryonic resonance admixture on the yield of the 4He(γ, p)T reaction

The inclusion of a reasonable amount of N′(1470) in the ⁴He ground state is consistent with the available experimental cross section values of the ⁴He(γ, p)T reaction for intermediate energy photons (E_γ < 400 MeV).     

In beam gamma spectroscopy of62Zn

The decay scheme of⁶²Zn has been investigated by studying the yield functions, angular distributions and coincidence relation-ships of theγ-rays emitted in the⁶³Cu(p, 2nγ) and⁶⁰Ni(α, 2nγ) reactions. Spins up to7? were assigned to the observed states. Nuclear Reactions ⁶⁰Ni(α, 2nγ)⁶²Zn,E _α=28–35 MeV and⁶³Cu(p, 2nγ)⁶²Zn,E _p = 22–31 MeV; measuredE _γ,I _γ(θ),I _γ(E _p , andI _γ,E _α-γ coincidences,⁶²Zn deduced decay scheme. Enriched target, Ge(Li) detectors.     

First observation of high spin states in90Tc

High spin states in⁹⁰Tc have been studied via the⁵⁸Ni (³⁵Cl, 2pn) ⁹⁰Tc reaction at beam energy of 124 MeV. Twenty-six newγ-rays were observed, a new level scheme was established and spins were assigned. Two band-like structures were established up to about 20? with an excitation energy of 6–7 MeV. The band (B) shows collective characteristic at high spin. We suggest it to be of a quasi-particle configurationπg_9/2?vf _5/2.     

Calculation of the surface energy of fcc-metals with the empirical electron surface model

The empirical electron surface model (EESM) based on the empirical electron theory and the dangling bond analysis method has been used to establish a database of surface energy for low-index surfaces of fcc-metals such as Al, Mn, Co, Ni, Cu, Pd, Ag, Pt, Au, and Pb. A brief introduction of EESM will be presented in this paper. The calculated results are in agreement with experimental and other theoretical values. Comparison of the experimental results and calculation values shows that the average relative error is less than 10% and these values show a strong anisotropy. As we predicted, the surface energy of the close-packed plane (1 1 1) is the lowest one of all index surfaces. For low-index planes, the order of the surface energies is γ_(1 1 1) < γ_(1 0 0) < γ_(1 1 0) < γ_(2 1 0). It is also found that the dangling bond electron density and the spatial distribution of covalent bonds have a great influence on surface energy of various index surfaces.     

TheN=47 shell model nucleus90Tc

Lifetimes of high spin states in the nucleus⁹⁰Tc have been measured via the fusion evaporation reactions⁵⁸Ni(³⁶Ar,3pn)⁹⁰Tc at 140 MeV and⁵⁸Ni(³⁵Cl,2pn)⁹⁰Tc at 120 MeV beam energy. The OSIRIS spectrometer as well as a new neutron-γ-coincidence setup were used to measure lifetimes in the 10^?12-10^?9 s range by the recoil distance Doppler-shift method. By means ofγ-multiplicity and neutron-gated spectra fifteen lifetimes wered-educed. The experimental branching ratios and transition probabilities are compared to predictions of shell model calculations in a restricted π(p_1/2), π(g_9/2), ν(p_1/2), and ν(g_9/2) configuration space. In most cases the agreement with the calculations using the Gross-Frenkel parameters is striking but the results for several yrare states very sensitively depend on the residual interaction used.     

Comparative study of Aliskerovo,Anyujskij, Sikhote-Alin and Sterlitamak iron meteorites using Mössbauer spectroscopy

A comparative study of Sikhote-Alin IIAB, Anyujskij IIAB, Aliskerovo IIIE-an and Sterlitamak IIIAB iron meteorites was carried out using Mössbauer spectroscopy with a high velocity resolution as well as using metallography, scanning electron microscopy with energy dispersive spectroscopy and X-ray diffraction. Different numbers of spectral components were found in the Mössbauer spectra of Sikhote-Alin IIAB and Anyujskij IIAB and in the spectra of Aliskerovo IIIE-an and Sterlitamak IIIAB iron meteorites. The values of hyperfine field at the ⁵⁷Fe nuclei obtained for spectral components were related to α-Fe(Ni, Co), α ₂-Fe(Ni, Co) and γ-Fe(Ni, Co) phases with variations in Ni concentration.     

Surface chemistry and catalytic activity of Ni/Al2O3 irradiated with high-energy electron beam

The radiation effects induced effects by electron beam (EB) treatment on the catalytic activity of Ni/γ-Al₂O₃ were studied for the carbon dioxide reforming of methane with different EB energy and absorbed radiation dose. Transmission electron microscope (TEM), X-ray diffraction (XRD) and X-ray photoelectron spectroscopy (XPS) were used to determine the change in structure and surface states of Ni/γ-Al₂O₃ catalyst before and after the EB treatment. Higher energy EB treatment is useful for increasing the proportion of the active sites (such as Ni⁰ and NiAl₂O₄-phase) on the surface. The increase of Ni/Al-ratio indicates that the Ni dispersion on the surface increased with the EB-treatment, resulting in an increase of the active sites, which leads to improving the catalytic activity. XPS measurement also showed a decrease of the surface carbon with EB dose. The maximum 20% increase in the conversion of CO₂/CH₄-mixture into CO/H₂ gas was observed for the catalyst treated with 2 MeV energy and 600 kGy dose of EB relative to untreated.     

The thermonuclear reaction rate of 58Si(p,γ)59Cu

The cross sections of ⁵⁸Ni(p, γ)⁵⁹Cu and ⁵⁸Ni(p, p'γ)⁵⁸Ni have been measured over the bombarding energy range 1.18–4.20 MeV. The measurements were based on observation of the yields of ⁵⁹Cu and ⁵⁸Ni deexcitation γ-rays and also on observation of the yield of γ-rays associated with the β⁺ decay of ⁵⁹Cu. The agreement between the two methods used for ⁵⁸Ni(p, γ)⁵⁹Cu is very good. The cross sections have been compared with the predictions of global statistical-model calculations. The calculations overestimated the ⁵⁸Ni(p, γ)⁵⁹Cu cross section by a factor ～ 2.5 and the ⁵⁸Ni(p, p'γ)⁵⁸Ni cross section by a factor ～ 1.5. The energies and (p, γ₀) resonance strengths of sixty-five resonances which feature significant resonance to ground-state transitions were measured. These energies and resonance strengths are compared with other results in the literature and good overall agreement is found. Thermonuclear reaction rates at temperatures representative of those encountered in freeze-out from nuclear statistical equilibrium in exploding stars have been calculated from the data and the results compared with those of four previous measurements reported in the literature, amongst which there is significant disagreement. The present results are in satisfactory agreement with those of the two previous measurements based on stopping-target activation measurements. The significance of the reaction rates for stellar nucleosynthesis calculations is discussed.     

Nickel deposition on γ-Al2O3 model catalysts: An experimental and theoretical investigation

Recently, surface modifications on a commercial Ni/γ-Al₂O₃ catalyst during the production of methane from synthesis gas were investigated by quasi insitu X-ray photoelectron spectroscopy (XPS) [I. Czekaj, F. Loviat, F. Raimondi, J. Wambach, S. Biollaz, A. Wokaun, Appl. Catal. A: Gen. 329 (2007) 68]. The conclusion was that the reactivity and the observed reaction mechanisms on the different Ni particles are influenced directly by both the size and the composition of the particles on the γ-Al₂O₃ support.In this investigation, Ni deposition and cluster growth on model catalyst samples (10 nm thick, polycrystalline γ-Al₂O₃ on Si(100)) were investigated by XPS. Several steps in the binding energy during Ni deposition indicate changes in the cluster growth. The molecular structure of the catalyst was investigated using Density Functional Theory calculations (StoBe) with a cluster model and non-local functional (RPBE) approach. An Al₁₅O₄₀H₃₅ cluster was selected to represent the γ-Al₂O₃(100) surface. Ni clusters of different size were cut from a Ni(100) surface and deposited on the Al₁₅O₄₀H₃₅ cluster in order to validate the deposition model determined by XPS.