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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.