Resonant X-ray diffraction of α-phase Mo0.15Ru0.85Si and crystal stability calculation in Mo–Ru–Si system (FeSi and CsCl types)

Resonant X-ray diffraction study and electronic structure calculations of three Mo–Ru–Si ternary phases

“…The details of the syntheses and the chemical analysis of the samples have already been reported [5]. The compositions of the s and c phases were chosen approximately in the middle of the stability domains [6], i.e.…”

“…Resonant diffraction experiments have been performed at room temperature successively at the MoK edges þ2.5 eV (0.619852(1) Å), À16.5 eV (0.620427(3) Å) and À400 eV (0.63248(2) Å). For each pattern, data were recorded in the 2q range 2-88 (2q) with an interval of 0.003 and a total counting time of 3 h. Details about detection, calibration of the wavelength and calculation of the dispersion coefficients f 0 and f 00 of Mo and Ru have already been given [5]. …”

“…The a-phase of the Mo-Ru-Si system has already been studied by this technique which has shown its ability to perform accurate refinement of the respective site occupancies of Mo, Ru and Si [5]. In addition, theoretical analysis of the crystal stability of the binary phases MSi (with M ¼ Nb À Rh) and ternary Ru 1Àx Mo x Si (a-phase) solid solution has been recently studied with the use of the KKR-CPA technique [5].…”