Quaternary Al-Cu-Mg-Si Q Phase: Sample Preparation, Heat Capacity Measurement and First-Principles Calculations

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• 作者：Andrea Löffler ; Ali Zendegani ; Joachim Gröbner…
• 关键词：ab initio methods ; CALPHAD approach ; heat capacity ; quaternary ; thermodynamic assessment
• 刊名：Journal of Phase Equilibria and Diffusion
• 出版年：2016
• 出版时间：April 2016
• 年：2016
• 卷：37
• 期：2
• 页码：119-126
• 全文大小：927 KB
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• 作者单位：Andrea Löffler (1)
  Ali Zendegani (2)
  Joachim Gröbner (3)
  Milan Hampl (3)
  Rainer Schmid-Fetzer (3)
  Hannes Engelhardt (1)
  Markus Rettenmayr (1)
  Fritz Körmann (2)
  Tilmann Hickel (2)
  Jörg Neugebauer (2)
  
  1. Otto Schott Institute of Materials Research, Friedrich Schiller University, Jena, Germany
  2. Max-Planck-Institut für Eisenforschung GmbH, Düsseldorf, Germany
  3. Institute of Metallurgy, Clausthal University of Technology, Clausthal-Zellerfeld, Germany
  
• 刊物类别：Physics and Astronomy
• 刊物主题：Physics
  Crystallography
  Thermodynamics
  Materials Science
  Engineering Thermodynamics and Transport Phenomena
  Ceramics,Glass,Composites,Natural Materials
  Metallic Materials
  
• 出版者：Springer Boston
• ISSN：1863-7345

文摘

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.