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

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Alling,  Björn
Adaptive Structural Materials (Simulation), Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society;
Department of Physics, Chemistry and Biology (IFM), Thin Film Physics Division, Linköping University, Linköping, Sweden;

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Citation

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.


Cite as: http://hdl.handle.net/21.11116/0000-0001-B272-5
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.