Neutron diffraction measurements and first-principles study of thermal motion of atoms in select<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mi>M</mml:mi><mml:mrow><mml:mi>n</mml:mi><mml:mo>+</mml:mo><mml:mn>1</mml:mn></mml:mrow></mml:msub><mml:mi>A</mml:mi><mml:msub><mml:mi>X</mml:mi><mml:mi>n</mml:mi></mml:msub></mml:mrow></mml:math>and binary<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi>M</mml:mi><mml:mi>X</mml:mi></mml:mrow></mml:math>transition-metal carbide phases

Nina J. Lane , Sven C. Vogel , Gilles Hug , Nina J. Lane , Sven C. Vogel , Gilles Hug , Atsushi Togo , Laurent Chaput , Lars Hultman , Michel W. Barsoum
2012 Physical Review B 46 citations

Abstract

Herein, we compare the thermal vibrations of atoms in select ternary carbides\nwith the formula Mn+1AXn ("MAX phases," M = Ti, Cr; A = Al, Si, Ge; X = C, N)\nas determined from first principles phonon calculations to those obtained from\nhigh-temperature neutron powder diffraction studies. The transition metal\ncarbides TiC, TaC, and WC are also studied to test our methodology on simpler\ncarbides. Good qualitative and quantitative agreement is found between\npredicted and experimental values for the binary carbides. For all the MAX\nphases studied - Ti3SiC2, Ti3GeC2, Ti2AlN, Cr2GeC and Ti4AlN3 - density\nfunctional theory calculations predict that the A element vibrates with the\nhighest amplitude and does so anisotropically with a higher amplitude within\nthe basal plane, which is in line with earlier results from high-temperature\nneutron diffraction studies. In some cases, there are quantitative differences\nin the absolute values between the theoretical and experimental atomic\ndisplacement parameters, such as reversal of anisotropy or a systematic offset\nof temperature-dependent atomic displacement parameters. The mode-dependent\nGr\\"uneisen parameters are also computed to explore the anharmonicity in the\nsystem.\n

Keywords

Neutron diffractionAnharmonicityMaterials scienceCarbideTernary operationDiffractionPhononAnisotropyCrystallographyMAX phasesAmplitudeCondensed matter physicsPhysicsChemistryOpticsMetallurgy

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Year
2012
Type
article
Volume
86
Issue
21
Citations
46
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Nina J. Lane, Sven C. Vogel, Gilles Hug et al. (2012). Neutron diffraction measurements and first-principles study of thermal motion of atoms in select<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mi>M</mml:mi><mml:mrow><mml:mi>n</mml:mi><mml:mo>+</mml:mo><mml:mn>1</mml:mn></mml:mrow></mml:msub><mml:mi>A</mml:mi><mml:msub><mml:mi>X</mml:mi><mml:mi>n</mml:mi></mml:msub></mml:mrow></mml:math>and binary<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi>M</mml:mi><mml:mi>X</mml:mi></mml:mrow></mml:math>transition-metal carbide phases. Physical Review B , 86 (21) . https://doi.org/10.1103/physrevb.86.214301

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DOI
10.1103/physrevb.86.214301