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Article

A Combined Experimental and First-Principles Based Assessment of Finite-Temperature Thermodynamic Properties of Intermetallic Al3Sc

1
Max-Planck-Institut für Eisenforschung GmbH, 40237 Düsseldorf, Germany
2
Institute of Materials Physics, University of Münster, 48149 Münster, Germany
3
Institute for Materials Science, University of Stuttgart, Pfaffenwaldring 55, 70569 Stuttgart, Germany
4
Centre des Matériaux (UMR CNRS 7633), MINES ParisTech, PSL University, 91003 Evry, France
*
Author to whom correspondence should be addressed.
Academic Editor: Ingo Steinbach
Materials 2021, 14(8), 1837; https://doi.org/10.3390/ma14081837
Received: 27 February 2021 / Revised: 15 March 2021 / Accepted: 24 March 2021 / Published: 7 April 2021
We present a first-principles assessment of the finite-temperature thermodynamic properties of the intermetallic Al3Sc phase including the complete spectrum of excitations and compare the theoretical findings with our dilatometric and calorimetric measurements. While significant electronic contributions to the heat capacity and thermal expansion are observed near the melting temperature, anharmonic contributions, and electron–phonon coupling effects are found to be relatively small. On the one hand, these accurate methods are used to demonstrate shortcomings of empirical predictions of phase stabilities such as the Neumann–Kopp rule. On the other hand, their combination with elasticity theory was found to provide an upper limit for the size of Al3Sc nanoprecipitates needed to maintain coherency with the host matrix. The chemo-mechanical coupling being responsible for the coherency loss of strengthening precipitates is revealed by a combination of state-of-the-art simulations and dedicated experiments. These findings can be exploited to fine-tune the microstructure of Al-Sc-based alloys to approach optimum mechanical properties. View Full-Text
Keywords: ab initio; Al-Sc alloys; heat capacity; coefficient of thermal expansion; precipitation ab initio; Al-Sc alloys; heat capacity; coefficient of thermal expansion; precipitation
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MDPI and ACS Style

Gupta, A.; Tas, B.; Korbmacher, D.; Dutta, B.; Neitzel, Y.; Grabowski, B.; Hickel, T.; Esin, V.; Divinski, S.V.; Wilde, G.; Neugebauer, J. A Combined Experimental and First-Principles Based Assessment of Finite-Temperature Thermodynamic Properties of Intermetallic Al3Sc. Materials 2021, 14, 1837. https://doi.org/10.3390/ma14081837

AMA Style

Gupta A, Tas B, Korbmacher D, Dutta B, Neitzel Y, Grabowski B, Hickel T, Esin V, Divinski SV, Wilde G, Neugebauer J. A Combined Experimental and First-Principles Based Assessment of Finite-Temperature Thermodynamic Properties of Intermetallic Al3Sc. Materials. 2021; 14(8):1837. https://doi.org/10.3390/ma14081837

Chicago/Turabian Style

Gupta, Ankit, Bengü Tas, Dominique Korbmacher, Biswanath Dutta, Yulia Neitzel, Blazej Grabowski, Tilmann Hickel, Vladimir Esin, Sergiy V. Divinski, Gerhard Wilde, and Jörg Neugebauer. 2021. "A Combined Experimental and First-Principles Based Assessment of Finite-Temperature Thermodynamic Properties of Intermetallic Al3Sc" Materials 14, no. 8: 1837. https://doi.org/10.3390/ma14081837

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