| People | Locations | Statistics |
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| Naji, M. |
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| Motta, Antonella |
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| Aletan, Dirar |
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| Mohamed, Tarek |
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| Ertürk, Emre |
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| Taccardi, Nicola |
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| Kononenko, Denys |
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| Petrov, R. H. | Madrid |
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| Alshaaer, Mazen | Brussels |
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| Bih, L. |
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| Casati, R. |
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| Muller, Hermance |
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| Kočí, Jan | Prague |
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| Šuljagić, Marija |
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| Kalteremidou, Kalliopi-Artemi | Brussels |
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| Azam, Siraj |
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| Ospanova, Alyiya |
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| Blanpain, Bart |
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| Ali, M. A. |
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| Popa, V. |
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| Rančić, M. |
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| Ollier, Nadège |
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| Azevedo, Nuno Monteiro |
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| Landes, Michael |
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| Rignanese, Gian-Marco |
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Grabowski, Blazej
University of Stuttgart
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (29/29 displayed)
- 2024Origin of the yield stress anomaly in L12 intermetallics unveiled with physically informed machine-learning potentialscitations
- 2024Sc diffusion in HCP high entropy alloyscitations
- 2023Microstructure stability and self-diffusion in the equiatomic HfScTiZr HCP multi-principal element alloycitations
- 2023Strong impact of spin fluctuations on the antiphase boundaries of weak itinerant ferromagnetic Ni3Al
- 2023Interstitials in compositionally complex alloyscitations
- 2023Interstitials in compositionally complex alloys
- 2022Recent advances in understanding diffusion in muti-principal element systems
- 2022Zr diffusion in BCC refractory high entropy alloys: A case of "non-sluggish" diffusion behaviorcitations
- 2022Approximating the impact of nuclear quantum effects on thermodynamic properties of crystalline solids by temperature remapping
- 2022Zr diffusion in BCC refractory high entropy alloys: A case of ‘non-sluggish’ diffusion behaviorcitations
- 2022Thermodynamics up to the melting point in a TaVCrW high entropy alloy : systematic ab initio study aided by machine learning potentials
- 2022Recent Advances in Understanding Diffusion in Multiprincipal Element Systemscitations
- 2022Thermodynamics up to the melting point in a TaVCrW high entropy alloy: Systematic ab initio study aided by machine learning potentialscitations
- 2021Ab initio simulations of the surface free energy of TiN(001)
- 2021Crystal structure and phase stability of Co2N : A combined first-principles and experimental studycitations
- 2021Crystal structure and phase stability of Co2N: a combined first-principles and experimental study
- 2021Chemically induced local lattice distortions versus structural phase transformations in compositionally complex alloyscitations
- 2021Structural, magnetic and catalytic properties of a new vacancy ordered perovskite type barium cobaltate BaCoO2.67citations
- 2021A combined experimental and first-principles based assessment of finite-temperature thermodynamic properties of intermetallic Al3Sccitations
- 2020Correlation analysis of strongly fluctuating atomic volumes, charges, and stresses in body-centered cubic refractory high-entropy alloyscitations
- 2019Ab initio phase stabilities and mechanical properties of multicomponent alloys: a comprehensive review for high entropy alloys and compositionally complex alloys
- 2019Ab initio vibrational free energies including anharmonicity for multicomponent alloyscitations
- 2018Impact of asymmetric martensite and austenite nucleation and growth behavior on the phase stability and hysteresis of freestanding shape-memory nanoparticles
- 2018Temperature dependence of the stacking-fault Gibbs energy for Al, Cu, and Nicitations
- 2017Ab initio modelling of solute segregation energies to a general grain boundary
- 2017Computationally-driven engineering of sublattice ordering in a hexagonal AlHfScTiZr high entropy alloycitations
- 2017Phonon broadening in high entropy alloyscitations
- 2015Ab initio thermodynamics of the CoCrFeMnNi high entropy alloy: Importance of entropy contributions beyond the configurational onecitations
- 2012Ab initio-based prediction of phase diagrams : application to magnetic shape memory alloys
Places of action
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article
A combined experimental and first-principles based assessment of finite-temperature thermodynamic properties of intermetallic Al3Sc
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