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CALPHAD modeling of molar volume

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  • Materials Science
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Chinese Science Bulletin

Abstract

Databases concerning basic physical properties of materials, such as molar volume, density, thermal expansion coefficient, elastic constants, thermal conductivity, etc., are essential parts of the underlying knowledge for materials design. While thermodynamic databases provide chemical driving forces and phase equilibrium data, physical property databases provide essential physical parameters, such as volume, lattice constant, lattice misfit, elastic energy, interfacial energy, etc., for phase transformation and microstructure simulations. Combined with thermodynamic databases, physical property databases established on the basis of the calculation of phase diagram (CALPHAD) method can be used to calculate physical properties together with phase equilibria, phase fractions, phase compositions, and thermodynamic properties for multi-component and multi-phase material systems and for the constituent phases. In this paper, we will discuss in detail various volume models based on the CALPHAD method which are capable of describing experimental data in a wide range from cryogenic temperatures to melting points, from the atmospheric pressure to high pressures for pure substances as well as multi-component and multi-phase materials.

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Acknowledgments

This work was supported by the National Natural Science Foundation of China (51271106, 50934011). Mr. Weisen Zheng and Ms. Wei Liu from Shanghai University are acknowledged for their efforts during the preparation of the manuscript.

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Authors and Affiliations

  1. School of Materials Science and Engineering, Shanghai University, Shanghai, 200072, China

    Yan-Lin He, Xiao-Gang Lu & Na-Qiong Zhu

  2. CEA Saclay, INSTN, Gif-sur-Yvette, 91191, France

    Bo Sundman

Authors
  1. Yan-Lin He
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  2. Xiao-Gang Lu
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  3. Na-Qiong Zhu
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  4. Bo Sundman
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Corresponding author

Correspondence to Xiao-Gang Lu.

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SPECIAL ISSUE: Materials Genome

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He, YL., Lu, XG., Zhu, NQ. et al. CALPHAD modeling of molar volume. Chin. Sci. Bull. 59, 1646–1651 (2014). https://doi.org/10.1007/s11434-014-0218-5

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  • DOI: https://doi.org/10.1007/s11434-014-0218-5

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