A high-temperature neutron diffraction study of Nb2AlC and TiNbAlC
Abstract
Herein, we report on the crystal structures of Nb2AlC and TiNbAlCactual composition (Ti-0.45,Nb-0.55)(2)AlCcompounds determined from Rietveld analysis of neutron diffraction patterns in the 300-1173K temperature range. The average linear thermal expansion coefficients of a Nb2AlC sample in the a and c directions are, respectively, 7.9(5)x10(-6) and 7.7(5)x10(-6)K(-1) on one neutron diffractometer and 7.3(3)x10(-6) and 7.0(2)x10(-6)K(-1) on a second diffractometer. The respective values for the (Ti-0.45,Nb-0.55)(2)AlC compositiononly tested on one diffractometerare 8.5(3)x10(-6) and 7.5(5)x10(-6)K(-1). These values are relatively low compared to other MAX phases. Like other MAX phases, however, the atomic displacement parameters (APDs) show that the Al atoms vibrate with higher amplitudes than the Ti and C atoms, and more along the basal planes than normal to them. When the predictions of the APDs obtained from density functional theory are compared to the experimental results, good quantitative agreement is found for the Al atoms. In case of the Nb and C atoms, the agreement was more qualitative.
- Authors:
-
- Drexel Univ., Philadelphia, PA (United States)
- Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Publication Date:
- Research Org.:
- Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Spallation Neutron Source (SNS)
- Sponsoring Org.:
- USDOE Office of Science (SC)
- OSTI Identifier:
- 1286845
- Alternate Identifier(s):
- OSTI ID: 1352749; OSTI ID: 1401597
- Grant/Contract Number:
- AC05-00OR22725; DE‐AC52‐06NA25396
- Resource Type:
- Journal Article: Accepted Manuscript
- Journal Name:
- Journal of the American Ceramic Society (Online)
- Additional Journal Information:
- Journal Volume: 98; Journal Issue: 3; Journal ID: ISSN 1551-2916
- Publisher:
- American Ceramic Society
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; neutron diffraction; high temperature
Citation Formats
Bentzel, Grady W., Lane, Nina J., Vogel, Sven C., An, Ke, Barsoum, Michel W., and Caspi, El'ad N. A high-temperature neutron diffraction study of Nb2AlC and TiNbAlC. United States: N. p., 2014.
Web. doi:10.1111/jace.13366.
Bentzel, Grady W., Lane, Nina J., Vogel, Sven C., An, Ke, Barsoum, Michel W., & Caspi, El'ad N. A high-temperature neutron diffraction study of Nb2AlC and TiNbAlC. United States. https://doi.org/10.1111/jace.13366
Bentzel, Grady W., Lane, Nina J., Vogel, Sven C., An, Ke, Barsoum, Michel W., and Caspi, El'ad N. 2014.
"A high-temperature neutron diffraction study of Nb2AlC and TiNbAlC". United States. https://doi.org/10.1111/jace.13366. https://www.osti.gov/servlets/purl/1286845.
@article{osti_1286845,
title = {A high-temperature neutron diffraction study of Nb2AlC and TiNbAlC},
author = {Bentzel, Grady W. and Lane, Nina J. and Vogel, Sven C. and An, Ke and Barsoum, Michel W. and Caspi, El'ad N.},
abstractNote = {Herein, we report on the crystal structures of Nb2AlC and TiNbAlCactual composition (Ti-0.45,Nb-0.55)(2)AlCcompounds determined from Rietveld analysis of neutron diffraction patterns in the 300-1173K temperature range. The average linear thermal expansion coefficients of a Nb2AlC sample in the a and c directions are, respectively, 7.9(5)x10(-6) and 7.7(5)x10(-6)K(-1) on one neutron diffractometer and 7.3(3)x10(-6) and 7.0(2)x10(-6)K(-1) on a second diffractometer. The respective values for the (Ti-0.45,Nb-0.55)(2)AlC compositiononly tested on one diffractometerare 8.5(3)x10(-6) and 7.5(5)x10(-6)K(-1). These values are relatively low compared to other MAX phases. Like other MAX phases, however, the atomic displacement parameters (APDs) show that the Al atoms vibrate with higher amplitudes than the Ti and C atoms, and more along the basal planes than normal to them. When the predictions of the APDs obtained from density functional theory are compared to the experimental results, good quantitative agreement is found for the Al atoms. In case of the Nb and C atoms, the agreement was more qualitative.},
doi = {10.1111/jace.13366},
url = {https://www.osti.gov/biblio/1286845},
journal = {Journal of the American Ceramic Society (Online)},
issn = {1551-2916},
number = 3,
volume = 98,
place = {United States},
year = {Tue Dec 16 00:00:00 EST 2014},
month = {Tue Dec 16 00:00:00 EST 2014}
}
Web of Science
Works referenced in this record:
Influence of grain size on high temperature oxidation behavior of Cr2AlC ceramics
journal, April 2013
- Li, Shibo; Chen, Xiaodong; Zhou, Yang
- Ceramics International, Vol. 39, Issue 3
Generalized Gradient Approximation Made Simple
journal, October 1996
- Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
- Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
Compressive creep of fine and coarse-grained T3SiC2 in air in the 1100–1300°C temperature range
journal, November 2005
- Zhen, T.; Barsoum, M. W.; Kalidindi, S. R.
- Acta Materialia, Vol. 53, Issue 19
Mechanical properties of materials based on MAX phases of the Ti-Al-C system
journal, April 2012
- Prikhna, T. A.; Dub, S. N.; Starostina, A. V.
- Journal of Superhard Materials, Vol. 34, Issue 2
Multiple crack healing of a Ti2AlC ceramic
journal, July 2012
- Li, Shibo; Song, Guiming; Kwakernaak, Kees
- Journal of the European Ceramic Society, Vol. 32, Issue 8
Projector augmented-wave method
journal, December 1994
- Blöchl, P. E.
- Physical Review B, Vol. 50, Issue 24, p. 17953-17979
First Results from the VULCAN Diffractometer at the SNS
journal, May 2010
- Wang, X. L.; Holden, Thomas; Stoica, A. D.
- Materials Science Forum, Vol. 652
First In Situ Lattice Strains Measurements Under Load at VULCAN
journal, October 2010
- An, Ke; Skorpenske, Harley D.; Stoica, Alexandru D.
- Metallurgical and Materials Transactions A, Vol. 42, Issue 1
Synthesis and Characterization of a Remarkable Ceramic: Ti3SiC2
journal, July 1996
- Barsoum, Michel W.; El-Raghy, Tamer
- Journal of the American Ceramic Society, Vol. 79, Issue 7
Thermal expansion of niobium carbide, hafnium carbide and tantalum carbide at high temperatures
journal, July 1971
- Jun, C. K.; Shaffer, P. T. B.
- Journal of the Less Common Metals, Vol. 24, Issue 3
Thermal and electrical properties of Nb2AlC, (Ti, Nb)2AlC and Ti2AlC
journal, September 2002
- Barsoum, M. W.; Salama, I.; El-Raghy, T.
- Metallurgical and Materials Transactions A, Vol. 33, Issue 9
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996
- Kresse, G.; Furthmüller, J.
- Physical Review B, Vol. 54, Issue 16, p. 11169-11186
Damage Mechanisms around Hardness Indentations in Ti3SiC2
journal, February 1997
- El-Raghy, Tamer; Zavaliangos, Antonios; Barsoum, Michel W.
- Journal of the American Ceramic Society, Vol. 80, Issue 2
Layered Machinable and Electrically Conductive Ti2AlC and Ti3AlC2 Ceramics: a Review
journal, May 2010
- Wang, X. H.; Zhou, Y. C.
- Journal of Materials Science & Technology, Vol. 26, Issue 5
Texture measurements using the new neutron diffractometer HIPPO and their analysis using the Rietveld method
journal, March 2004
- Vogel, Sven C.; Hartig, Christian; Lutterotti, Luca
- Powder Diffraction, Vol. 19, Issue 1
Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
journal, May 1994
- Kresse, G.; Hafner, J.
- Physical Review B, Vol. 49, Issue 20, p. 14251-14269
VULCAN—The engineering diffractometer at the SNS
journal, November 2006
- Wang, X. -L.; Holden, T. M.; Rennich, G. Q.
- Physica B: Condensed Matter, Vol. 385-386
R factors in Rietveld analysis: How good is good enough?
journal, March 2006
- Toby, Brian H.
- Powder Diffraction, Vol. 21, Issue 1
Evaluated Material Properties for a Sintered alpha-Alumina
journal, August 1997
- Munro, Munro
- Journal of the American Ceramic Society, Vol. 80, Issue 8
Synthesis and mechanical properties of Ti3GeC2 and Ti3(SixGe1−x)C2 (x = 0.5, 0.75) solid solutions
journal, August 2004
- Ganguly, A.; Zhen, T.; Barsoum, M. W.
- Journal of Alloys and Compounds, Vol. 376, Issue 1-2
Alumina forming high temperature silicides and carbides
journal, January 2004
- Sundberg, M.; Malmqvist, G.; Magnusson, A.
- Ceramics International, Vol. 30, Issue 7
The MN+1AXN phases: A new class of solids: Thermodynamically stable nanolaminates
journal, January 2000
- Barsoum, Michel W.
- Progress in Solid State Chemistry, Vol. 28, Issue 1-4, p. 201-281
Neutron scattering lengths and cross sections
journal, January 1992
- Sears, Varley F.
- Neutron News, Vol. 3, Issue 3
Tensile creep of Ti2AlC in air in the temperature range 1000–1150°C
journal, May 2012
- Tallman, Darin J.; Naguib, Michael; Anasori, Babak
- Scripta Materialia, Vol. 66, Issue 10
Ab initiomolecular dynamics for liquid metals
journal, January 1993
- Kresse, G.; Hafner, J.
- Physical Review B, Vol. 47, Issue 1, p. 558-561
Oxidation Of Ti[sub 3]SiC[sub 2] in Air
journal, January 1997
- Barsoum, Michel W.
- Journal of The Electrochemical Society, Vol. 144, Issue 7
Neutron diffraction measurements and first-principles study of thermal motion of atoms in select and binary transition-metal carbide phases
journal, December 2012
- Lane, Nina J.; Vogel, Sven C.; Hug, Gilles
- Physical Review B, Vol. 86, Issue 21
Tensile creep of fine grained (3–5 μm) Ti3SiC2 in the 1000–1200°C temperature range
journal, November 2001
- Radovic, M.; Barsoum, M. W.; El-Raghy, T.
- Acta Materialia, Vol. 49, Issue 19
Oxidation of Nb[sub 2]AlC and (Ti,Nb)[sub 2]AlC in Air
journal, January 2003
- Salama, I.; El-Raghy, T.; Barsoum, M. W.
- Journal of The Electrochemical Society, Vol. 150, Issue 3
Tensile creep of coarse-grained Ti3SiC2 in the 1000–1200°C temperature range
journal, October 2003
- Radovic, M.; Barsoum, M. W.; El-Raghy, T.
- Journal of Alloys and Compounds, Vol. 361, Issue 1-2
Green’s-function approach to linear response in solids
journal, May 1987
- Baroni, Stefano; Giannozzi, Paolo; Testa, Andrea
- Physical Review Letters, Vol. 58, Issue 18
High-temperature neutron diffraction and first-principles study of temperature-dependent crystal structures and atomic vibrations in Ti 3 AlC 2 , Ti 2 AlC, and Ti 5 Al 2 C 3
journal, May 2013
- Lane, Nina J.; Vogel, Sven C.; Caspi, El'ad N.
- Journal of Applied Physics, Vol. 113, Issue 18
Reactive Hot Pressing and Properties of Nb 2 AlC
journal, October 2009
- Zhang, Wei; Travitzky, Nahum; Hu, Chunfeng
- Journal of the American Ceramic Society, Vol. 92, Issue 10
Synthesis and mechanical properties of Nb2AlC and (Ti,Nb)2AlC
journal, December 2002
- Salama, I.; El-Raghy, T.; Barsoum, M. W.
- Journal of Alloys and Compounds, Vol. 347, Issue 1-2
Thermal expansion of select Mn+1AXn (M=earlytransitionmetal, A=Agroupelement, X=C or N) phases measured by high temperature x-ray diffraction and dilatometry
journal, January 2009
- Scabarozi, T. H.; Amini, S.; Leaffer, O.
- Journal of Applied Physics, Vol. 105, Issue 1
First-principles calculations of the ferroelastic transition between rutile-type and -type at high pressures
journal, October 2008
- Togo, Atsushi; Oba, Fumiyasu; Tanaka, Isao
- Physical Review B, Vol. 78, Issue 13
High-temperature neutron diffraction and the temperature-dependent crystal structures of the phases and
journal, November 2010
- Lane, Nina J.; Vogel, Sven C.; Barsoum, Michel W.
- Physical Review B, Vol. 82, Issue 17
Texture analysis with the new HIPPO TOF diffractometer
journal, December 2003
- Wenk, H. -R.; Lutterotti, L.; Vogel, S.
- Nuclear Instruments and Methods in Physics Research Section A: Accelerators, Spectrometers, Detectors and Associated Equipment, Vol. 515, Issue 3
New phases’ discovery in MAX family
journal, January 2013
- Hu, Chunfeng; Zhang, Haibin; Li, Fangzhi
- International Journal of Refractory Metals and Hard Materials, Vol. 36