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

Gupta, A., Tas, B., Korbmacher, D., Dutta, B., Neitzel, Y., Grabowski, B., et al. (2021). A Combined Experimental and First-Principles Based Assessment of Finite-Temperature Thermodynamic Properties of Intermetallic Al3Sc. Materials, 14(8): 1837. doi:10.3390/ma14081837.

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 Creators:
Gupta, Ankit1, Author           
Tas, Bengü2, Author           
Korbmacher, Dominique3, Author           
Dutta, Biswanath1, Author           
Neitzel, Yulia2, Author           
Grabowski, Blazej4, Author           
Hickel, Tilmann1, Author           
Esin, Vladimir5, Author           
Divinski, Sergiy V.6, Author           
Wilde, Gerhard7, Author           
Neugebauer, Jörg8, Author           
Affiliations:
1Computational Phase Studies, Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863341              
2Institute of Materials Physics, University of Münster, 48149 Münster, Germany, ou_persistent22              
3Adaptive Structural Materials (Simulation), Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863339              
4Institute of Materials Science, University of Stuttgart, Pfaffenwaldring 55, Stuttgart, 70569, Germany, ou_persistent22              
5Centre des Matériaux (UMR CNRS 7633), MINES ParisTech, PSL University, 91003 Evry, France, ou_persistent22              
6Institute for Materials Physics, University of Münster, Münster, Germany, ou_persistent22              
7Institut für Materialphysik, Westfälische Wilhelms-Universität Münster, Wilhelms, Germany, ou_persistent22              
8Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863337              

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Free keywords: Aluminum alloys; Binary alloys; Intermetallics; Precipitation (chemical); Scandium alloys; Specific heat; Thermal expansion, Anharmonic contributions; Calorimetric measurements; Chemo-mechanical couplings; Elasticity theory; Electronic contributions; Empirical predictions; Finite temperatures; Phonon-coupling effects, Temperature
 Abstract: 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. © 2021 by the authors. Licensee MDPI, Basel, Switzerland.

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Language(s): eng - English
 Dates: 2021-04-07
 Publication Status: Published in print
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.3390/ma14081837
 Degree: -

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Project name : DFG SPP-1713 “Chemomechanics” (research projects HI 1300/8-2 and DI 1419/7-2) ERC Grant Agreement No. 639211
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Title: Materials
  Abbreviation : Materials
Source Genre: Journal
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Publ. Info: Basel : MDPI
Pages: 19 Volume / Issue: 14 (8) Sequence Number: 1837 Start / End Page: - Identifier: ISSN: 1996-1944
CoNE: https://pure.mpg.de/cone/journals/resource/1996-1944