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

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.
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https://hal.umontpellier.fr/hal-01913935
Contributeur : Odile Hennaut <>
Soumis le : mardi 6 novembre 2018 - 15:57:28
Dernière modification le : mercredi 20 février 2019 - 12:40:06

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C. Colinet, J.-M. Joubert, J.-C. Tedenac. The T phase with the V6Si5 type structure in the Mo-Si-Ti system studied by ab initio calculations and X-ray diffraction. Scripta Materialia, Elsevier, 2019, 159, pp.76 - 79. ⟨10.1016/j.scriptamat.2018.09.006⟩. ⟨hal-01913935⟩

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