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Anharmonicity chang...
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Shulumba, NinaLinköpings universitet,Nanostrukturerade material,Tekniska fakulteten,University of Saarland, Germany
(author)
Anharmonicity changes the solid solubility of an alloy at high temperatures
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LIBRIS-ID:oai:DiVA.org:liu-122956
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https://urn.kb.se/resolve?urn=urn:nbn:se:liu:diva-122956URI
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Language:English
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Summary in:English
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Subject category:vet swepub-contenttype
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Subject category:ovr swepub-publicationtype
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We have developed 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 anharmonic contribution 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 K to 2860 K. Our local chemical composition measurements on thermally aged Ti0.5Al0.5N alloys agree with the calculated phase diagram.
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Hellman, OlleLinköpings universitet,Teoretisk Fysik,Tekniska fakulteten,Division of Engineering and Applied Science, California Institute of Technology, Pasadena, California, USA(Swepub:liu)olohe96
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Raza, ZamaanLinköpings universitet,Teoretisk Fysik,Tekniska fakulteten(Swepub:liu)zamra51
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Alling, BjörnLinköpings universitet,Tunnfilmsfysik,Tekniska fakulteten,Max-Planck-Institut für Eisenforschung GmbH, Düsseldorf, Germany(Swepub:liu)bjoal69
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Barrirero, JenniferLinköpings universitet,Institutionen för fysik, kemi och biologi,Tekniska fakulteten,Functional Materials, Saarland University, Campus D3 3, Saarbrücken, Germany(Swepub:liu)jenba07
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Mücklich, FrankFunctional Materials, Saarland University, Campus D3 3, Saarbrücken, Germany
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Abrikosov, IgorLinköpings universitet,Teoretisk Fysik,Tekniska fakulteten,Materials Modeling and Development Laboratory, NUST “MISIS”, Moscow, Russia / LACOMAS Laboratory, Tomsk State University, Tomsk, Russia(Swepub:liu)igoab43
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Odén, MagnusLinköpings universitet,Nanostrukturerade material,Tekniska fakulteten(Swepub:liu)magod41
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Linköpings universitetNanostrukturerade material
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