Journal article
First-order Raman scattering of the MAX phases Ta4AlC3, Nb4AlC3, Ti4AlN3, and Ta2AlC
Journal of Raman spectroscopy, v 43(7), pp 954-958
01 Jul 2012
Abstract
Herein, we report on the Raman spectra of the following ternary hexagonal carbides and nitrides (MAX phases): Ta4AlC3, Ta2AlC and Ti4AlN3. We also present the Raman-active modes of a- and beta-Ta4AlC3, Nb4AlC3 and Ti4AlN3, also referred to as the 413 MAX phases as predicted from first principles calculations using density functional theory. We compare the obtained experimental and calculated results with previous studies on Ta2AlC and Ti4AlN3. The vibrational behavior associated with the Raman-active modes for the 413 phases has been identified for the first time. In general, the agreement is good between theory and experiment. The experimental and calculated results indicate that the modes at low wavenumbers - dominated by the Al atoms - are a weak function of chemistry and the differences in energy can be traced to variations in the reduced mass. The modes at higher wavenumbers are dominated by the C and N atoms and show a strong dependence on the unit cell chemistry, with the TaC bond being stiffer than the NbC bond, which is in turn stiffer than TiN. Copyright (c) 2011 John Wiley & Sons, Ltd.
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Details
- Title
- First-order Raman scattering of the MAX phases Ta4AlC3, Nb4AlC3, Ti4AlN3, and Ta2AlC
- Creators
- Nina J. Lane - Drexel UniversityMichael Naguib - Drexel UniversityVolker Presser - Drexel UniversityGilles Hug - Laboratoire d'Étude des MicrostructuresLars Hultman - Linköping UniversityMichel W. Barsoum - Drexel University
- Publication Details
- Journal of Raman spectroscopy, v 43(7), pp 954-958
- Publisher
- Wiley
- Number of pages
- 5
- Grant note
- Swedish Foundation for Strategic Research (SSF); Swedish Foundation for Strategic Research Alexander von Humboldt Foundation DGE-0654313 / Integrated Graduate Education and Research Traineeship (IGERT) under NSF DE-AC02-05CH11231; 6951370 / Assistant Secretary for Energy Efficiency and Renewable Energy, Office of Vehicle Technologies of the US Department of Energy under the Batteries for Advanced Transportation Technologies (BATT) Program Government Strategic Research Area Grant in Materials Science European and Swedish Research Councils
- Resource Type
- Journal article
- Language
- English
- Academic Unit
- Materials Science and Engineering
- Web of Science ID
- WOS:000306570400020
- Scopus ID
- 2-s2.0-84864288060
- Other Identifier
- 991019169664804721
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- Collaboration types
- Domestic collaboration
- International collaboration
- Web of Science research areas
- Spectroscopy