The T phase with the V6Si5 type structure in the Mo-Si-Ti system studied by ab initio calculations and X-ray diffraction

Abstract

Abstract Previous experimental studies in the Mo-Si-Ti system have shown the existence of a ternary phase around the composition Mo4Si9Ti7. No crystal structure was indicated for this phase. In the frame of a complete DFT study of phase stability in this system, we have discovered that this compound could have the V6Si5-type structure. The synthesis of the compound and the X-ray diffraction analysis using the Rietveld method confirmed the prediction not only of the phase structure but also of the site occupancies.