Quaternary Al-Cu-Mg-Si Q Phase: Sample Preparation, Heat Capacity Measurement and First-Principles Calculations
| Autor: | Andrea Löffler, Tilmann Hickel, Markus Rettenmayr, Jörg Neugebauer, Ali Zendegani, Joachim Gröbner, Milan Hampl, Rainer Schmid-Fetzer, Fritz Körmann, Hannes Engelhardt |
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| Rok vydání: | 2015 |
| Předmět: |
010302 applied physics
Chemistry Configuration entropy Alloy Metals and Alloys Thermodynamics Lattice vibration 02 engineering and technology engineering.material 021001 nanoscience & nanotechnology Condensed Matter Physics 01 natural sciences Heat capacity Formalism (philosophy of mathematics) 0103 physical sciences Metallic materials Materials Chemistry engineering Sample preparation 0210 nano-technology CALPHAD |
| Zdroj: | Journal of Phase Equilibria and Diffusion. 37:119-126 |
| ISSN: | 1863-7345 1547-7037 |
| DOI: | 10.1007/s11669-015-0426-y |
| Popis: | The quaternary Q phase is an important precipitate phase in the Al-Cu-Mg-Si alloy system and its accurate thermodynamic description is crucial for further tailoring this material class for light-weight structural applications. In order to achieve an improved thermochemical parameter set of this phase, we used a combination of experimental measurements and first-principles calculations, which was focussed on the heat capacity. Its accurate experimental determination required the preparation of pure samples of Q phase and sophisticated calorimetric measurements. On the theoretical side, a simultaneous treatment of lattice vibrations within the quasiharmonic approximation, electronic excitations, and configuration entropy within the compound energy formalism were required to achieve a complete description of the heat capacity. The evaluation demonstrates the high predictive power of the first-principles as well as the Calphad modeling. |
| Databáze: | OpenAIRE |
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