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

Shulumba, Nina; Hellman, Olle; Raza, Zamaan; Alling, Björn; Barrirero, Jenifer; Mücklich, Franck T.; Abrikosov, Igor A.; Odén, Magnus

doi:10.1103/PhysRevLett.117.205502

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., Abrikosov, I. A., & Odén, M. (2016). Lattice vibrations change the solid solubility of an alloy at high temperatures. Physical Review Letters, 117(20):. doi:10.1103/PhysRevLett.117.205502.

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アイテムのパーマリンク: https://hdl.handle.net/21.11116/0000-0001-B272-5 版のパーマリンク: https://hdl.handle.net/21.11116/0000-0001-B274-3

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Shulumba, Nina^{1, 2}, 著者
Hellman, Olle^{3, 4}, 著者
Raza, Zamaan¹, 著者
Alling, Björn^{5, 6}, 著者
Barrirero, Jenifer^{1, 2}, 著者
Mücklich, Franck T.², 著者
Abrikosov, Igor A.^{7, 8}, 著者
Odén, Magnus¹, 著者

所属:
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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キーワード: 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

要旨: 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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言語: eng - English

日付: 出版: 2016-11-08

出版の状態: 出版

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査読: 査読あり

識別子（DOI, ISBNなど）: DOI: 10.1103/PhysRevLett.117.205502
BibTex参照ID: Shulumba2016

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出版物名: Physical Review Letters

省略形 : Phys. Rev. Lett.

種別: 学術雑誌

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出版社, 出版地: Woodbury, N.Y. : American Physical Society

ページ: - 巻号: 117 (20) 通巻号: 205502 開始・終了ページ: - 識別子（ISBN, ISSN, DOIなど）: ISSN: 0031-9007
CoNE: https://pure.mpg.de/cone/journals/resource/954925433406_1

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