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Journal article
High-temperature neutron diffraction and first-principles study of temperature-dependent crystal structures and atomic vibrations in Ti3AlC2, Ti2AlC, and Ti5Al2C3
Journal of applied physics, v 113(18)
14 May 2013
Abstract
Herein we report on the thermal expansions and temperature-dependent crystal structures of select ternary carbide M(n+1)AX(n) (MAX) phases in the Ti-Al-C phase diagram in the 100-1000 degrees C temperature range. A bulk sample containing 38(+/- 1) wt. % Ti5Al2C3 ("523"), 32(+/- 1) wt:% Ti2AlC ("211"), 18(+/- 1) wt:% Ti3AlC2 ("312"), and 12(+/- 1) wt:% (Ti0.5Al0.5)Al is studied by Rietveld analysis of high-temperature neutron diffraction data. We also report on the same for a single-phase sample of Ti3AlC2 for comparison. The thermal expansions of all the MAX phases studied are higher in the c direction than in the a direction. The bulk expansion coefficients-9.3(+/- 0.1) x 10(-6) K-1 for Ti5Al2C3, 9.2(+/- 0.1) x 10(-6) K-1 for Ti2AlC, and 9.0(+/- 0.1) x 10(-6) K-1 for Ti3AlC2-are comparable within one standard deviation of each other. In Ti5Al2C3, the dimensions of the Ti-C octahedra for the 211-like and 312-like regions are comparable to the Ti-C octahedra in Ti2AlC and Ti3AlC2, respectively. The isotropic mean-squared atomic displacement parameters are highest for the Al atoms in all three phases, and the values predicted from first-principles phonon calculations agree well with those measured. (C) 2013 AIP Publishing LLC.
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Details
- Title
- High-temperature neutron diffraction and first-principles study of temperature-dependent crystal structures and atomic vibrations in Ti3AlC2, Ti2AlC, and Ti5Al2C3
- Creators
- Nina J. Lane - Drexel Univ, Dept Mat Sci & Engn, Philadelphia, PA 19104 USASven C. Vogel - Los Alamos Natl Lab, Los Alamos Neutron Sci Ctr, Los Alamos, NM 87545 USAEl'ad N. Caspi - Drexel Univ, Dept Mat Sci & Engn, Philadelphia, PA 19104 USAMichel W. Barsoum - Drexel Univ, Dept Mat Sci & Engn, Philadelphia, PA 19104 USAElad N Caspi - Materials Science and Engineering
- Publication Details
- Journal of applied physics, v 113(18)
- Publisher
- American Institute of Physics
- Number of pages
- 11
- Grant note
- OCI-1053575 / Extreme Science and Engineering Discovery Environment (NSF) U.S. Department of Energy's Office of Basic Energy Sciences; United States Department of Energy (DOE) DE-AC02-06CH11357 / Center for Nanoscale Materials (U.S. DOE-BES) W911NF-07-1-0628 / Army Research Office DE-AC52-06NA25396 / DOE; United States Department of Energy (DOE)
- Resource Type
- Journal article
- Language
- English
- Academic Unit
- Materials Science and Engineering
- Web of Science ID
- WOS:000319294100027
- Scopus ID
- 2-s2.0-84878088095
- Other Identifier
- 991019168838804721
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- Collaboration types
- Domestic collaboration
- Web of Science research areas
- Physics, Applied