Journal article
High-Temperature Neutron Diffraction, Raman Spectroscopy, and First-Principles Calculations of Ti3SnC2 and Ti2SnC
Journal of the American Ceramic Society, v 99(7), pp 2233-2242
Jul 2016
Abstract
Herein, we report-for the first time-on the additive-free bulk synthesis of Ti3SnC2. A detailed experimental study of the structure of the latter together with a secondary phase, Ti2SnC, is presented through the use of X-ray diffraction (XRD), and high-resolution transmission microscopy (HRTEM). A previous sample of Ti3SnC2, made using Fe as an additive and Ti2SnC as a secondary phase, was studied by high-temperature neutron diffraction (HTND) and XRD. The room-temperature crystallographic parameters of the two MAX phases in the two samples are quite similar. Based on Rietveld analysis of the HTND data, the average linear thermal expansion coefficients of Ti3SnC2 in the a and c directions were found to be 8.5 (2).10(-6) K-1 and 8.9 (1) . 10(-6) K-1, respectively. The respective values for the Ti2SnC phase are 10.1 (3) . 10(-6) K-1 and 10.8 (6) . 10(-6) K-1. Unlike other MAX phases, the atomic displacement parameters of the Sn atoms in Ti3SnC2 are comparable to those of the Ti and C atoms. When the predictions of the atomic displacement parameters obtained from density functional theory are compared to the experimental results, good quantitative agreement is found for the Sn atoms. In the case of the Ti and C atoms, the agreement is more qualitative. We also used first principles to calculate the elastic properties of both Ti2SnC and Ti3SnC2 and their Raman active modes. The latter are compared to experiment and the agreement was found to be good.
Metrics
Details
- Title
- High-Temperature Neutron Diffraction, Raman Spectroscopy, and First-Principles Calculations of Ti3SnC2 and Ti2SnC
- Creators
- Grady W. Bentzel - Drexel Univ, Dept Mat Sci & Engn, Philadelphia, PA 19104 USAMichael Naguib - Tulane UniversityNina J. Lane - Drexel Univ, Dept Mat Sci & Engn, Philadelphia, PA 19104 USASven C. Vogel - Los Alamos Natl Lab, Mat Sci Radiat & Dynam Extremes MST 8, Los Alamos, NM 87545 USAVolker Presser - Leibniz-Institute for New MaterialsSylvain Dubois - Univ Poitiers, CNRS, ENSMA, Dept Phys & Mecan Mat,Inst P,SP2MI,UPR 3346, Teleport 2,Blvd Marie & Pierre Curie,BP30179, F-86962 Futuroscope, FranceJun Lu - Linköping UniversityLars Hultman - Linköping UniversityMichel W. Barsoum - Drexel University, Materials Science and EngineeringEl'ad N. Caspi - Drexel Univ, Dept Mat Sci & Engn, Philadelphia, PA 19104 USA
- Publication Details
- Journal of the American Ceramic Society, v 99(7), pp 2233-2242
- Publisher
- Wiley
- Number of pages
- 10
- Grant note
- W911NF-1-1-10525 / Army Research Office Alexander von Humboldt Foundation German Academic Exchange Service (DAAD) Short Term Grant Scholarship Office of Basic Energy Sciences (DOE); United States Department of Energy (DOE) Knut and Alice Wallenberg Foundation; Knut & Alice Wallenberg Foundation DEAC5206NA25396 / DOE; United States Department of Energy (DOE)
- Resource Type
- Journal article
- Language
- English
- Academic Unit
- Materials Science and Engineering
- Web of Science ID
- WOS:000384995800005
- Scopus ID
- 2-s2.0-84961572569
- Other Identifier
- 991019167621204721
InCites Highlights
Data related to this publication, from InCites Benchmarking & Analytics tool:
- Collaboration types
- Domestic collaboration
- International collaboration
- Web of Science research areas
- Materials Science, Ceramics