Papadimitriou, I., Utton, C. orcid.org/0000-0002-1813-8708 and Tsakiropoulos, P. orcid.org/0000-0001-7548-3287 (2019) Ab initio study of ternary W5Si3 type TM5Sn2X compounds (TM = Nb, Ti and X = Al, Si). Materials, 12 (19). 3217. ISSN 1996-1944
Abstract
The adhesion of the scale formed on Nb-silicide based alloys at 1473 K improves when Al and Sn are in synergy with Si and Ti. This improvement is observed when there is segregation of Sn in the microstructure below the alloy/scale interface and a layer rich in intermetallics that include TM5Sn2X compounds is formed at the interface. Data for the ternary compounds is scarce. In this paper elastic and thermodynamic properties of the Nb5Sn2Al, Ti5Sn2Si, Ti5Sn2Al and Nb5Sn2Si compounds were studied using the first-principles, pseudopotential plane-wave method based on density functional theory. The enthalpy of formation of the ternary intermetallics was calculated using the quasi-harmonic approximation. The calculations suggest that the Nb5Sn2Si is the stiffest; that the Nb5Sn2Al and Ti5Sn2Si are the most and less ductile phases respectively; and that Nb significantly increases the bulk, shear and elastic moduli of the ternary compound compared with Ti.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © 2019 The Authors. This is an open access article distributed under the Creative Commons Attribution License (https://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. |
Keywords: | ab initio calculations; elastic constants; enthalpies of formation; intermetallics; Nb-silicide based alloys |
Dates: |
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Institution: | The University of Sheffield |
Academic Units: | The University of Sheffield > Faculty of Engineering (Sheffield) > Department of Materials Science and Engineering (Sheffield) |
Depositing User: | Symplectic Sheffield |
Date Deposited: | 30 Oct 2019 14:42 |
Last Modified: | 30 Oct 2019 14:42 |
Status: | Published |
Publisher: | MDPI |
Refereed: | Yes |
Identification Number: | 10.3390/ma12193217 |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:152775 |