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  Lattice vibrations change the solid solubility of an alloy at high temperatures

Shulumba, N., Hellman, O., Raza, Z., Alling, B., Barrirero, J., Mücklich, F. T., et al. (2016). Lattice vibrations change the solid solubility of an alloy at high temperatures. Physical Review Letters, 117(20): 205502. doi:10.1103/PhysRevLett.117.205502.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0001-B272-5 Version Permalink: http://hdl.handle.net/21.11116/0000-0001-B274-3
Genre: Journal Article

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 Creators:
Shulumba, Nina1, 2, Author              
Hellman, Olle3, 4, Author              
Raza, Zamaan1, Author              
Alling, Björn5, 6, Author              
Barrirero, Jenifer1, 2, Author              
Mücklich, Franck T.2, Author              
Abrikosov, Igor A.7, 8, Author              
Odén, Magnus1, Author              
Affiliations:
1Department of Physics, Chemistry and Biology (IFM), Linköping University, Linköping, Sweden, persistent22              
2Functional Materials, Saarland University, Campus D3 3, Saarbrücken, Germany, persistent22              
3Department of Applied Physics and Materials Science, California Institute of Technology, Pasadena, CA, USA, persistent22              
4Department of Physics, Chemistry and Biology, Linköping University, Linköping, Sweden, ou_persistent22              
5Adaptive Structural Materials (Simulation), Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863339              
6Department of Physics, Chemistry and Biology (IFM), Thin Film Physics Division, Linköping University, Linköping, Sweden, ou_persistent22              
7Department of Physics, Chemistry and Biology (IFM), Linköping University, SE-58183 Linköping, Sweden, ou_persistent22              
8Materials Modeling and Development Laboratory, National University of Science and Technology “MISIS”, 119049 Moscow, Russia, ou_persistent22              

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Free keywords: Free energy; Phase diagrams; Solubility; Temperature distribution, Calculated phase diagrams; Chemical compositions; Maximum temperature; Solid solubilities; Substitutional alloys; Temperature dependence; Vibrational contributions; Vibrational free energy, Lattice vibrations
 Abstract: We develop a method to accurately and efficiently determine the vibrational free energy as a function of temperature and volume for substitutional alloys from first principles. Taking Ti1-xAlxN alloy as a model system, we calculate the isostructural phase diagram by finding the global minimum of the free energy corresponding to the true equilibrium state of the system. We demonstrate that the vibrational contribution including anharmonicity and temperature dependence of the mixing enthalpy have a decisive impact on the calculated phase diagram of a Ti1-xAlxN alloy, lowering the maximum temperature for the miscibility gap from 6560 to 2860 K. Our local chemical composition measurements on thermally aged Ti0.5Al0.5N alloys agree with the calculated phase diagram. © 2016 American Physical Society.

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Language(s): eng - English
 Dates: 2016-11-08
 Publication Status: Published in print
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Method: Peer
 Identifiers: DOI: 10.1103/PhysRevLett.117.205502
BibTex Citekey: Shulumba2016
 Degree: -

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Title: Physical Review Letters
  Abbreviation : Phys. Rev. Lett.
Source Genre: Journal
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Publ. Info: Woodbury, N.Y. : American Physical Society
Pages: - Volume / Issue: 117 (20) Sequence Number: 205502 Start / End Page: - Identifier: ISSN: 0031-9007
CoNE: /journals/resource/954925433406_1