Narrow Results

The lattice structure and electronic properties of perfect and defective CoSi₂ and NiSi₂ have been calculated using an ab initio plane-wave ultrasoft pseudopotential method based on the generalized gradient approximations (GGA). Special attention is paid to the formation energies of the vacancies, which largely depend on the atomic chemical potentials of Si and metal atom: in Si-rich limit, the formation energies of Si and Co vacancies are 2.39 eV and 0.56 eV whilst those are 1.53 eV and 2.29 eV in Co-rich limit in CoSi₂, respectively. For NiSi₂, the formation energies of Si and Ni vacancies are 0.56 eV and 1.25 eV in Si-rich limit and those are 0.04 eV and 2.3 eV in Ni-rich limit.

Nickel-aluminides-reinforced nickel-matrix composites were fabricated from 0.05mm-thick nickel foils and 0.012mm-thick aluminum foils, in a process using a pulsed-current hot pressing (PCHP) equipment, and the effect of reaction temperature on mechanical properties of the composites was investigated. The composites were of laminated structure and composed of Ni and reacted layers containing Ni-aluminides. The chemical composition of the reacted layers was dependent on reaction temperature in the temperature range employed. Tensile testing at room temperature revealed that the reaction temperature evidently influences mechanical properties, including tensile strength, elongation and fracture mode, of the composites. The tensile strength and elongation of composites fabricated at 1373K were 500MPa and 3.8%, respectively. Microstructure observations of fractured specimens revealed that Ni layers of the composite played a significant role in prohibiting the growth of numerous cracks emanating from Ni-aluminides. In the case of composites fabricated at 1373K, in addition, crack propagation between Ni-rich Al-solid-solution layers and cellular Ni₃Al in the Ni-aluminides were prevented by mutual interaction.

In this paper, we use molecular dynamics (MD) simulations and a modified analytic embedded-atom method to investigate the edge dislocation movement without imposed strain at 0 K. The obtained results indicate that the straight lines of the partial dislocations always preserve their original shapes and are parallel to each other during the simulation process. According to the energy of each atom, the positions of both partial dislocation cores are determined. Then the velocities in the period of the relaxation process are investigated in detail. The MD simulations reveal that the MD relaxation time dependence of the edge dislocation mobility is divided into two parts. First, during the initial period ranging from 0 to 6 ps, the relative velocity of the dislocation movement lineally increases with the incremental relaxation time. Second, in the latter period from 6 ps to the end of the simulated process the velocity decreases exponentially as the MD simulation time evolves.

The structure and processes of mass, charge and heat transfer are investigated in an equiatomic Fe–Ni composite fabricated by electroconsolidation using the spark plasma sintering (SPS) technology. The system contains regions of almost pure Fe and Ni, separated by areas with variable concentration of components, formed in consequence of the interdiffusion in the electroconsolidation process. The interdiffusion coefficient of the Fe–Ni system has been revealed to be significantly higher than that of an alloy of a similar composition at the same temperature, which is likely the result of the employed SPS technology and the enhanced diffusion along the grain boundaries. The concentration dependence of the interdiffusion coefficient passes through a maximum at a Ni concentration of $\sim$70 at.%. The electrical and thermal conductivity of the studied system is significantly higher than that of an alloy of the same composition. The temperature dependence of the resistivity of the sample in the range 5–300 K is due to the scattering of electrons by defects and phonons, and the scattering of electrons by phonons fits well to the Bloch–Grüneisen–Wilson relation. The boundaries of the conductivity of the investigated composite correspond to the Hashin–Shtrikman boundaries for a three-phase system, if Fe, Ni and the FeNi alloy are selected as phases.

This study investigates the impact of initial temperature on the microstructure and mechanical properties of welded components, using molecular dynamics (MD). The stress–strain curves of the welded components, following various initial temperature treatments, revealed a double yielding phenomenon. Notably, there was a significant strain difference of 19.7% between the two yields. When the strain was loaded to the point of doubling yielding, stacking faults and twins covered the aluminum component part, while no such observations were made in the nickel component part. Additionally, tensile cracking occurred in the aluminum component part. The results indicate that treatment at varying initial temperatures alters the internal structure of the welded components. After the material yielded the first time, a significant number of disordered atoms and Shockley partial dislocations emerge, resulting in a substantial buildup of dislocation tangles and reduced dislocation migration rates. Consequently, the material exhibits a phenomenon of double yielding, with dislocation slip and deformation serving as the primary mechanisms. The optimal mechanical properties of the welded components achieved an initial temperature of 200K. Additionally, the effect of tensile temperature on the mechanical properties of the welded components were analyzed, and similar observations of double yielding were made. The significant number of dislocation tangles served as a barrier to dislocation slip, effectively enhancing the material’s mechanical properties. The simulation results provide theoretical support for the development of aluminum–nickel multilayer film self-propagation welding process.

The Free-energy Concentration Expansion Method (FCEM) was utilized for the prediction of compositional structures in Ni–Cu–Rh cubo-octahedron nanoclusters in comparison to recently reported Ni–Cu–Pd data. While both systems exhibit site-specific, sequentially competitive surface segregation (and resultant core separations), remarkable differences governed by the opposite heteronuclear effective interactions, were noted in the surface compositional patterns. Thus, at relatively low temperatures "mixed" Cu/Pd ordering takes place at the Ni–Cu–Pd cluster surface, whereas in the Ni–Cu–Rh cluster Cu and Ni populate separate low and high-coordinated surface sites, thus forming a kind of "demixed surface order". Dissimilarities in the temperature dependence are discussed in terms of the interplay of segregation and compositional order. Such findings may have implications in heterogeneous catalysis and other technologies based on highly dispersed alloyed particles.

Nickel films electrodeposited from chloride and sulfate baths at pH 3.8 have been investigated. The influence of the plating baths on the electrochemical growth and the characteristics of nickel were studied by means of cyclic voltammetry, potentiostatic steps (chronoamperometry), atomic force microscopy (AFM) and X-ray diffraction (XRD) techniques. The electrocrystallization mechanism was analyzed using the Scharifker and Hills model. The nucleation mechanism was found to be progressive at -1.1 V versus SCE, while at elevated overpotentials (more negative than -1.2 V versus SCE) instantaneous nucleation behavior was obtained. AFM characterization of the deposits indicated that the baths composition influences greatly the morphology of the deposits. XRD analysis indicated polycrystalline growth of the Ni film with a preferred (111) orientation with the fcc structure for both baths. The Ni crystallite sizes are 19–31 nm for the sulfate bath and 14–33 nm for the chloride one.

Carbon Nanotubes (CNTs) filled with metals can be used in capacitors, sensors, rechargeable batteries and so on. In this study, the process of Nickel filling into single wall CNTs was studied by molecular dynamics (MD) simulation. Three models consisting of Nickel atoms and CNTs were established. These models were cooled from 1500 K to 100 K to analyze the factors that influence the filling height, such as temperature, the force between Carbon and Nickel atoms, as well as CNTs diameter. The results showed that filling height increased as the temperature and the force between Carbon–Nickel atoms rised. Filling height reduced with the increasing diameter of CNTs.

Ni@onion-like carbon (OLC)/reduced graphene oxide (RGO) nanocomposites were synthesized, and their multicomponent microstructure was confirmed by X-ray diffraction, transmission electron microscopy, Raman spectra, the thermal gravimetric analysis and magnetic hysteresis loops. The obtained nanocomposite possesses a unique structure, in which core–shell Ni@OLC nanocapsules are decorated on the surface of RGOs. The synergistic effect of the dielectric loss of RGO and OLC and the magnetic loss of Ni nanoparticles can be constructed. The RGO can provide tremendous electric dipoles. Multi-interface among RGO, OLC and Ni nanoparticles can enhance dielectric performance and cause multiple reflections. The combination of these merits makes the nanocomposite a promising candidate material for electromagnetic absorber. The 20wt.% nanocomposite-paraffin composite can possess an optimal reflection loss (RL) of $-47.5$dB at 9.75GHz with a thickness of 3.1mm. When the thickness is 2.0mm, the RL of composite can reach $-32.6$dB at 17.4GHz. The effective frequency is 6.54GHz (11.16–17.7GHz) for 2.4mm thickness layer.

La_2−xSr_xNiO₄ shows a maximum in the c/a ratio around x = 0.6 up to which composition the concentration of holes is equal to that expected theoretically. The material becomes a degenerate semiconductor above a certain temperature up to x = 0.8, but is metallic at room temperature when x ≥ 1.0. All the compositions with x ≥ 0.05 are paramagnetic in the 15 - 300K range. Based on these measurements, an electronic phase diagram is tentatively proposed. It is noteworthy that the antiferromagnetic order disappears at low doping levels in both La_2−xSr_xNiO₄ and La_2−xSr_xCuO₄, but metallicity is seen at 300K only at a much higher x value in the former system.

A finite rank separable approximation for the quasiparticle random phase approximation with Skyrme interactions is applied for the case of charge-exchange nuclear modes. The couplings between one- and two-phonon terms in the wave functions are taken into account. First, we check that the approximation reproduces reasonably well the full charge-exchange RPA results for the spin-dipole resonances in ¹³²Sn. As an illustration of the method the phonon-phonon coupling effect on the β-decay half-live of ⁷⁸Ni is considered.