Two-Dimensional Transition Metal Dichalcogenides under Electron Irradiation: Defect Production and Doping

Using first-principles atomistic simulations, we study the response of atomically thin layers of transition metal dichalcogenides (TMDs)-a new class of two-dimensional inorganic materials with unique electronic properties-to electron irradiation. We calculate displacement threshold energies for atoms in 21 different compounds and estimate the corresponding electron energies required to produce defects. For a representative structure of MoS_{2}, we carry out high-resolution transmission electron microscopy experiments and validate our theoretical predictions via observations of vacancy formation under exposure to an 80?keV electron beam. We further show that TMDs can be doped by filling the vacancies created by the electron beam with impurity atoms. Thereby, our results not only shed light on the radiation response of a system with reduced dimensionality, but also suggest new ways for engineering the electronic structure of TMDs.     

Phonon dispersion relation of liquid metals

The phonon dispersion curves of some liquid metals, viz. Na (Z = 1), Mg (Z = 2), Al (Z = 3) and Pb (Z = 4), have been computed using our model potential. The charged hard sphere (CHS) reference system is applied to describe the structural information. Our model potential along with CHS reference system is capable of explaining the phonon dispersion relation for monovalent, divalent, trivalent and tetravalent liquid metals.     

The effect of temperature on elastic constants and bulk modulus

A model pseudopotential depending on an effective core radius is proposed to study the elastic constants C ₁₁, C ₁₂, C ₄₄ and bulk modulus B of Cu, Ag, Au, Ni, Pt and Rh at various temperatures (300–1500 K). The contribution of d-like electron is taken into account by introducing repulsive short-range Born-Mayer term. An excellent agreement between theoretical investigation and experimental findings has confirmed our formalism.     

Interrelating scattering characteristics to internal electric fields for Gaussian-random-sphere particles

We investigate the single-scattering interference mechanism related to the negative polarization branch (NPB) and intensity enhancement branch (IEB) near the backscattering direction for wavelength-scale Gaussian-random-sphere particles. Previously, we showed that for wavelength-scale spherical particles there is a two-part mechanism related to the longitudinal and the transverse components of the internal electric fields that are responsible for producing both the NPB and IEB near the backscattering direction. For comparison with the previous study, we have chosen the ensemble-averaged parameters of the Gaussian-random-sphere particles to be equivalent to those for spherical particles. We conclude that the same mechanism also can explain the NPB and IEB for non-spherical particles and that the mechanism seems to be stronger inside spherical particles, mainly because of stronger interference, and becomes weaker as the particle becomes more non-spherical.     

Investigation of magnetic properties in 57Fe/Al multilayers

Fe/Al multilayer thin films prepared by ion beam sputtering, with an overall atomic concentration ratio of Fe/Al = 1:2 have been studied by x-ray diffraction spectroscopy (XRD), X-ray reflectivity (XRR) and D.C. Magnetization. These studies show the formation of Fe–Al intermetallic layers. Two magnetic regions and transition temperatures of 473 and 533 K are evident from magnetization studies. Conversion Electron Mössbauer Spectroscopy (CEMS) shows formation of off-stoichiometric Fe₃Al like phase and phases consisting of pure Fe and Fe-rich extended Fe–Al solutions.     

α-Aminophosphonates, -Phosphinates,and -Phosphine Oxides as Extraction and Precipitation Agents for Rare Earth Metals,Thorium, and Uranium: A Review

α-Aminophosphonates, -phosphinates, and -phosphine oxides are a group of organophosphorus compounds that were investigated as extraction agents for rare earth (RE) metals and actinoids for the first time in the 1960s. However, more systematic investigations of their extraction properties towards REs and actinoids were not started until the 2010s. Indeed, recent studies have shown that these α-amino-functionalized compounds can outperform the commercial organophosphorus extraction agents in RE separations. They have also proven to be very efficient extraction and precipitation agents for recovering Th and U from RE concentrates. These actinoids coexist with REs in some of the commercially important RE-containing minerals. The efficient separation and purification of REs is becoming more and more important every year as these elements have a pivotal role in many existing technologies. If one also considers the facile synthesis of α-amino-functionalized organophosphorus extractants and precipitation agents, it is expected that they will be increasingly utilized in the extraction chemistry of REs and actinoids in the future. This review collates α-aminophosphonates, -phosphinates, and -phosphine oxides that have been utilized in the separation chemistry of REs and actinoids, including their most relevant synthetic routes and molecular properties. Their extraction and precipitation properties towards REs and actinoids are also discussed.