A high-temperature neutron diffraction study of Nb2AlC and TiNbAlC

Bentzel, Grady W.; Lane, Nina J.; Vogel, Sven C.; An, Ke; Barsoum, Michel W.; Caspi, El'ad N.

doi:10.1111/jace.13366

Title: A high-temperature neutron diffraction study of Nb₂AlC and TiNbAlC

Journal Article · Tue Dec 16 00:00:00 EST 2014 · Journal of the American Ceramic Society (Online)

DOI:https://doi.org/10.1111/jace.13366· OSTI ID:1286845

Bentzel, Grady W. ^[1]; Lane, Nina J. ^[1]; Vogel, Sven C. ^[2]; An, Ke ^[3]; Barsoum, Michel W. ^[1]; Caspi, El'ad N. ^[1]

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)

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.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Spallation Neutron Source (SNS)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: AC05-00OR22725; DE‐AC52‐06NA25396

OSTI ID:: 1286845

Alternate ID(s):: OSTI ID: 1352749; OSTI ID: 1401597

Journal Information:: Journal of the American Ceramic Society (Online), Vol. 98, Issue 3; ISSN 1551-2916

Publisher:: American Ceramic SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 11 works

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Title: A high-temperature neutron diffraction study of Nb₂AlC and TiNbAlC