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

C. Colinet; J.-M. Joubert; J.-C. Tedenac

doi:10.1016/j.scriptamat.2018.09.006

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

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

C. Colinet, J.-M. Joubert and J.-C. Tedenac

Scripta Materialia, Vol.159, pp.76 - 79

01/2019

DOI: https://doi.org/10.1016/j.scriptamat.2018.09.006

Abstract

Mo-Si-Ti alloys

V6Si5 structure type

Ab-initio calculations

Site occupancies

Rietveld method

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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Title: The T phase with the V6Si5 type structure in the Mo-Si-Ti system studied by ab initio calculations and X-ray diffraction
Creators - without role: C. Colinet - Science et Ingénierie des Matériaux et Procédés
J.-M. Joubert - Laboratoire de Chimie Physique
J.-C. Tedenac - Université de Montpellier, Institut Charles Gerhardt Montpellier - ICGM
Publication Details: Scripta Materialia, Vol.159, pp.76 - 79
Identifiers: 9946424809311
Academic Unit: Institut Charles Gerhardt Montpellier - ICGM
Language: English
Resource Type: Journal article
Local Fields: hal-01913935