Electron Diffraction Based Analysis of Phase Fractions and Texture in Nanocrystalline Thin Films, Part III: Application Examples

In this series of articles, a method is presented that performs (semi) quantitative phase analysis for nanocrystalline transmission electron microscope samples from selected area electron diffraction (SAED) patterns. Volume fractions and degree of fiber texture are determined for the nanocrystalline components. The effect of the amorphous component is minimized by empirical background interpolation. First, the two-dimensional SAED pattern is converted into a one-dimensional distribution similar to X-ray diffraction. Volume fractions of the nanocrystalline components are determined by fitting the spectral components, calculated for the previously identified phases with a priori known structures. These Markers are calculated not only for kinematic conditions, but the Blackwell correction is also applied to take into account dynamic effects for medium thicknesses. Peak shapes and experimental parameters (camera length, etc.) are refined during the fitting iterations. Parameter space is explored with the help of the Downhill-SIMPLEX. The method is implemented in a computer program that runs under the Windows operating system. Part I presented the principles, while part II elaborated current implementation. The present part III demonstrates the usage and efficiency of the computer program by numerous examples. The suggested experimental protocol should be of benefit in experiments aimed at phase analysis using electron diffraction methods

Instability of the rhodium magnetic moment as origin of the metamagnetic phase transition in alpha-FeRh

Based on ab initio total energy calculations we show that two magnetic states of rhodium atoms together with competing ferromagnetic and antiferromagnetic exchange interactions are responsible for a temperature induced metamagnetic phase transition, which experimentally is observed for stoichiometric alpha-FeRh. A first-principle spin-based model allows to reproduce this first-order metamagnetic transition by means of Monte Carlo simulations. Further inclusion of spacial variation of exchange parameters leads to a realistic description of the experimental magneto-volume effects in alpha-FeRh.Comment: 10 pages, 13 figures, accepted for publication in Phys. Rev.

Ca silicide films—promising materials for silicon optoelectronics

Single-phase films of semiconductor and semimetallic calcium silicides (Ca2Si, CaSi, and CaSi2), as well as films with a significant contribution of Ca5Si3 and Ca14Si19 silicides, were grown on single-crystal silicon and sapphire substrates. The analysis of the crystal structure of the grown films was carried out and the criterion of their matching with silicon and sapphire substrates was determined. Some lattice-matching models were proposed, and the subsequent deformations of the silicide lattices were estimated. Film’s optical functions, including the optical transparency, were calculated from the optical spectroscopy data and an extended comparison was performed with the results of ab initio calculations. The real limits of the optical transparency for the films on sapphire substrates were established. The maximum transparency limit (3.9 eV) was observed for the CaSi film. Based on an analysis of the photoelectric properties of Ca2Si/Si diodes on n- and p-type silicon substrates, a perspective of their applications in silicon optoelectronics was discussed