Ti1−xAlxN is a technologically important alloy that undergoes a process of high temperature age-hardening that is strongly influenced by its elastic properties. We have performed first principles calculations of the elastic constants and anisotropy using the symmetry imposed force constant temperature dependent effective potential method, which include lattice vibrations and therefore the effects of temperature, including thermal expansion and intrinsic anharmonicity. These are compared with in situ high temperature x-ray diffraction measurements of the lattice parameter. We show that anharmonic effects are crucial to the recovery of finite temperature elasticity. The effects of thermal expansion and intrinsic anharmonicity on the elastic constants are of the same order, and cannot be considered separately. Furthermore, the effect of thermal expansion on elastic constants is such that the volume change induced by zero point motion has a significant effect. For TiAlN, the elastic constants soften non-uniformly with temperature: C11 decreases substantially when the temperature increases for all compositions, resulting in an increased anisotropy. These findings suggest that an increased Al content and annealing at higher temperatures will result in a harder alloy.
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7 December 2015
Research Article|
December 08 2015
Temperature-dependent elastic properties of Ti1−xAlxN alloys
Nina Shulumba;
Nina Shulumba
1Department of Physics, Chemistry, and Biology (IFM),
Linköping University
, SE-581 83 Linköping, Sweden
2Functional Materials,
Saarland University
, D-66123 Saarbrücken, Germany
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Olle Hellman;
Olle Hellman
1Department of Physics, Chemistry, and Biology (IFM),
Linköping University
, SE-581 83 Linköping, Sweden
3Division of Engineering and Applied Science,
California Institute of Technology
, Pasadena, California 91125, USA
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Lina Rogström;
Lina Rogström
1Department of Physics, Chemistry, and Biology (IFM),
Linköping University
, SE-581 83 Linköping, Sweden
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Zamaan Raza;
Zamaan Raza
1Department of Physics, Chemistry, and Biology (IFM),
Linköping University
, SE-581 83 Linköping, Sweden
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Ferenc Tasnádi;
Ferenc Tasnádi
1Department of Physics, Chemistry, and Biology (IFM),
Linköping University
, SE-581 83 Linköping, Sweden
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Igor A. Abrikosov;
Igor A. Abrikosov
1Department of Physics, Chemistry, and Biology (IFM),
Linköping University
, SE-581 83 Linköping, Sweden
4
Materials Modeling and Development Laboratory
, NUST “MISIS,” 119049 Moscow, Russia
5LACOMAS Laboratory,
Tomsk State University
, 634050 Tomsk, Russia
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Magnus Odén
Magnus Odén
1Department of Physics, Chemistry, and Biology (IFM),
Linköping University
, SE-581 83 Linköping, Sweden
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Appl. Phys. Lett. 107, 231901 (2015)
Article history
Received:
September 26 2015
Accepted:
November 19 2015
Citation
Nina Shulumba, Olle Hellman, Lina Rogström, Zamaan Raza, Ferenc Tasnádi, Igor A. Abrikosov, Magnus Odén; Temperature-dependent elastic properties of Ti1−xAlxN alloys. Appl. Phys. Lett. 7 December 2015; 107 (23): 231901. https://doi.org/10.1063/1.4936896
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