Journal article
Neutron diffraction measurements and first-principles study of thermal motion of atoms in select M(n+1)AX(n) and binary MX transition-metal carbide phases
Physical review. B, v 86(21)
03 Dec 2012
Abstract
Herein, we compare the thermal vibrations of atoms in select ternary carbides with the formula M(n+1)AX(n) ("MAX phases," M = Ti, Cr; A = Al, Si, Ge; X = C, N) as determined from first-principles phonon calculations to those obtained from high-temperature neutron powder diffraction studies. The transition metal carbides TiC, TaC, and WC are also studied to test our methodology on simpler carbides. Good qualitative and quantitative agreement is found between predicted and experimental values for the binary carbides. For all the MAX phases studied-Ti3SiC2, Ti3GeC2, Ti2AlN, Cr2GeC and Ti4AlN3-density functional theory calculations predict that the A element vibrates with the highest amplitude and does so anisotropically with a higher amplitude within the basal plane, which is in line with earlier results from high-temperature neutron diffraction studies. In some cases, there are quantitative differences in the absolute values between the theoretical and experimental atomic displacement parameters (ADPs), such as reversal of anisotropy or a systematic offset of temperature-dependent ADPs. The mode-dependent Gruneisen parameters are also computed to explore the anharmonicity in the system.
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Details
- Title
- Neutron diffraction measurements and first-principles study of thermal motion of atoms in select M(n+1)AX(n) and binary MX transition-metal carbide phases
- 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 USAGilles Hug - ONERA CNRS, Lab Etud Microstruct, F-92322 Chatillon, FranceAtsushi Togo - Kyoto Univ, Dept Mat Sci & Engn, Sakyo Ku, Kyoto 6068501, JapanLaurent Chaput - Univ Nancy, UMR CNRS 7198, Inst Jean Lamour, Nancy, FranceLars Hultman - Linkoping Univ, Dept Phys Chem & Biol, SE-58183 Linkoping, SwedenMichel W. Barsoum - Drexel University
- Publication Details
- Physical review. B, v 86(21)
- Publisher
- Amer Physical Soc
- Number of pages
- 9
- Grant note
- DGE-0654313 / Integrated Graduate Education and Research Traineeship (IGERT) under NSF U.S. Department of Energy's Office of Basic Energy Sciences; United States Department of Energy (DOE) Research Council (VR); Swedish Research Council Swedish Foundation for Strategic Research (SSF); Swedish Foundation for Strategic Research OCI-1053575 / NSF; National Science Foundation (NSF) Government Strategic Research Area Grant in Materials Science 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:000311805500002
- Scopus ID
- 2-s2.0-84871052528
- Other Identifier
- 991019168090904721
InCites Highlights
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- Collaboration types
- Domestic collaboration
- International collaboration
- Web of Science research areas
- Materials Science, Multidisciplinary
- Physics, Applied
- Physics, Condensed Matter