No Arabic abstract
A set of Mo/Si periodic multilayers is studied by non destructive analysis methods. The thickness of the Si layers is 5 nm while the thickness of the Mo layers changes from one multilayer to another, from 2 to 4 nm. This enables us to probe the effect of the transition between the amorphous to crystalline state of the Mo layers near the interfaces with Si on the optical performances of the multilayers. This transition results in the variation of the refractive index (density variation) of the Mo layers, as observed by x-ray reflectivity (XRR) at a wavelength of 0.154 nm. Combining x-ray emission spectroscopy and XRR, the parameters (composition, thickness and roughness) of the interfacial layers formed by the interaction between the Mo and Si layers are determined. However, these parameters do not evolve significantly as a function of the Mo thickness. It is observed by diffuse scattering at 1.33 nm that the lateral correlation length of the roughness strongly decreases when the Mo thickness goes from 2 to 3 nm. This is due to the development of Mo crystallites parallel to the multilayer surface.
A series of nine samples of sigma-Fe_{100-x}Mo_x with 44<x<57 were synthesized by a sintering method. The samples were investigated experimentally and theoretically. Using X-ray diffraction techniques structural parameters such as lattice constants, atomic positions within the unit cell and populations of atoms over five different sublattices were determined. An information on charge-densities and electric field gradients at particular lattice sites was obtained by application of the Korringa-Kohn-Rostoker (KKR) method for electronic structure calculations. Hyperfine quantities calculated with KKR were successfully applied to analyze Mossbauer spectra measured at room temperature.
Microstructure changes during annealing of nano-crystalline silver and amorphous silicon multilayers (Ag/a-Si) have been studied by X-ray diffraction and transmission electron microscopy. The dc-magnetron sputtered Ag/a-Si multilayers remained stable even after annealing at 523K for 10h, and microstructural changes occurred only above 600K. The degradation of Ag/a-Si multilayers can be described by the increase of size of Ag grains, formation of grooves and pinholes at Ag grain boundaries and by the diffusion of silicon atoms through the silver grain boundaries and along the Ag/a-Si interfaces. This results in thinning of a-Si layers, and in formation of Ag granulates after longer annealing times.
The mechanical responses of single crystalline Body-Centered Cubic (BCC) metals, such as molybdenum (Mo), outperform other metals at high temperatures, so much so that they are considered as excellent candidates for applications under extreme conditions, such as the divertor of fusion reactors. The excellent thermomechanical stability of molybdenum at high temperatures (400-1000$^{rm o}$C) has also been detected through nanoindentation, pointing towards connections to emergent local dislocation mechanisms related to defect nucleation. In this work, we carry out a computational study of the effects of high temperature on the mechanical deformation properties of single crystalline Mo under nanoindentation. Molecular dynamics (MD) simulations of spherical nanoindentation are performed at two indenter tip diameters and crystalline sample orientations [100], [110], and [111], for the temperature range of 10-1000K. We investigate how the increase of temperature influences the nanoindentation process, modifying dislocation densities, mechanisms, atomic displacements and also, hardness, in agreement with reported experimental measurements. Our results suggest that the characteristic formation and high-temperature stability of [001] dislocation junctions in Mo during nanoindentation, in contrast to other BCC metals, may be the cause of the persistent thermomechanical stability of Mo.
The composition dependence of the structural transition between the monoclinic 1T$^{prime}$ and orthorhombic T$_{d}$ phases in the Mo$_{1-x}$W$_{x}$Te$_{2}$ Weyl semimetal was investigated by elastic neutron scattering on single crystals up to $x approx 0.54$. First observed in MoTe$_{2}$, the transition from T$_{d}$ to 1T$^{prime}$ is accompanied by an intermediate pseudo-orthorhombic phase, T$_{d}^{*}$. Upon doping with W, the T$_{d}^{*}$ phase vanishes by $x approx 0.34$. Above this concentration, a phase coexistence behavior with both T$_{d}$ and 1T$^{prime}$ is observed instead. The interlayer in-plane positioning parameter $delta$, which relates to the 1T$^{prime}$ $beta$ angle, decreases with temperature as well as with W substitution, likely due to strong anharmonicity in the interlayer interactions. The temperature width of the phase coexistence remains almost constant up to $x approx 0.54$, in contrast to the broadening reported under pressure.
Bond-order potentials (BOPs) are derived from the tight-binding (TB) approximation and provide a linearly-scaling computation of the energy and forces for a system of interacting atoms. While the numerical BOPs involve the numerical integration of the response (Greens) function, the expressions for the energy and interatomic forces are analytical within the formalism of the analytic BOPs. In this paper we present a detailed comparison of numerical and analytic BOPs. We use established parametrisations for the bcc refractory metals W and Mo and test structural energy differences; tetragonal, trigonal, hexagonal and orthorhombic deformation paths; formation energies of point defects as well as phonon dispersion relations. We find that the numerical and analytic BOPs generally are in very good agreement for the calculation of energies. Different from the numerical BOPs, the forces in the analytic BOPs correspond exactly to the negative gradients of the energy. This makes it possible to use the analytic BOPs in dynamical simulations and leads to improved predictions of defect energies and phonons as compared to the numerical BOPs.