Микроструктура и фазовый состав сплава дисилицидов железа и хрома

The phase composition, microstructure, and interphase interfaces of the disordered CrSi2-FeSi2 solid solution obtained by spontaneous crystallization (before and after annealing) have been investigated by scanning, transmission electron microscopy, electron diffraction, and X-ray energy dispersive spectrometry. The as-grown samples contained the phases of CrSi2 with the P6422 hexagonal structure and FeSi2 with the P4/mmm tetragonal structure. Annealing of the samples led to the phase transformation of tetragonal FeSi2 into the orthorhombic modification Cmca. Precipitates of cubic iron monosilicide FeSi with space group P213, nano-precipitates of Si and silicon silicide Cr5Si3 with a tetragonal structure I4/mcm were observed inside the FeSi2 grains. Impurities of interstitial Cr atoms with a concentration up to 2.0 at% are found in iron (di)silicides grains in all samples. The structure of the CrSi2 phase remains unchanged after annealing; the concentration of impurity iron atoms is about 0.7 at%. Orientation relationships between the crystal lattices of the phases are established and strains due to the mismatch of the crystal lattices are determined.

Phonon Anharmonicity and Thermodynamic Properties of Strongly Correlated Iron Monosilicide

Two computational approaches – a thermodynamic model based on results of ab initio calculations of the ground state and the self-consistent thermodynamic model have been applied to study thermal and elastic properties of iron monosilicide. It is shown that conventional DFT fails to reproduce experimental data for this strongly correlated compound. In addition, we have performed comparative analysis of anharmonicity of the acoustic and optical phonons in FeSi and their impact on the temperature dependencies of thermodynamic properties of FeSi.