The homogeneous and heterogeneous nucleation of a Lennard-Jones liquid is investigated using the umbrella sampling method. The free energy cost of forming a nucleating droplet is determined as a function of the quench depth, and the saddle point nature of the droplets is verified using an intervention technique. The structure and symmetry of the nucleating droplets are found for a range of temp...

Although the overall atomic structure of a nanoscale crystal is in principle accessible by modern transmission electron microscopy, the precise determination of its surface structure is an intricate problem. Here, we show that aberration-corrected transmission electron microscopy, combined with dedicated numerical evaluation procedures, allows the three-dimensional shape of a thin MgO crystal t...

The parameters g-factor (g|| and g⊥) together with the local structure of Ce3+ center in BaWO4 single crystal (scheelite crystals) were theoretically investigated using a complete diagonalization procedure energy matrix (CDM method). intrinsic calculated. It is shown that experimental calculated values g-factors are good agreement. angular distortion has also been was found polar angles impurit...

Physical mechanisms contributing to the isotopic structure of spectra of the insulating activated crystals induced by the isotopic disorder in the host crystal or in a system of the impurity optical centers have been considered. The microscopic theory of the geometrical anharmonic isotopic effect is presented. We have shown that the local deformation due to a mass defect in the crystal lattice ...

We study the collective dynamics of the Skyrmion crystal in thin films of ferromagnetic metals resulting from the nontrivial Skyrmion topology. It is shown that the current-driven motion of the crystal reduces the topological Hall effect and the Skyrmion trajectories bend away from the direction of the electric current (the Skyrmion Hall effect). We find a new dissipation mechanism in noncollin...

Crystal structures of polymorphs and solvatomorphs of the potential anxiolytic drug fenobam exhibit an exclusive preference for one of the two possible tautomeric structures. A novel methodology based on nonlinear optical response has been successfully employed to detect the presence of a polymorphic impurity in a mixture of polymorphs.

Guanidinium borohydride (GBH) was structurally characterized by single-crystal X-ray diffraction and found to release more than 10 wt% H(2) as a fairly pure stream during a self-sustaining thermal decomposition reaction both with and without additives that were identified to reduce the concentration of the main ammonia impurity and control the reaction sustainability.

This article investigates the relationship between chemical composition and electrophysical properties of p- n-type multicrystalline silicon ingots based on metallurgical with a purity 99.99 at.%. In particular, role impurity-impurity interactions in production multisilicon by Bridgman vertical method is evaluated order to identify approaches controlling this process effectively. The phase equi...