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Theoretical studies of the thermodynamic and mechanical properties of Mg–Pt system. An insight into phase equilibria

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Abstract

The Mg–Pt system is considered as a promising hydrogen storage material. Surprisingly, its phase diagram is unknown hence application of this alloy very limited due to undetermined phases stabilities. In this work ab initio calculations were utilized to determine constant pressure heat capacities and Gibbs energy changes in the temperature range between 0 and 1000 K, and mechanical properties. As a result of this calculation, a first, rough phase diagram of the Mg–Pt system was proposed. Moreover, a crystal structure for the MgPt phase was refined based on the mechanical and dynamical stability. The formation free energy changes determined for phases of the Mg–Pt system showed that the MgPt phase exhibited the most negative value. The elastic stiffness matrix elements Cij were determined, as were mechanical properties such as Young’s, bulk, shear moduli, Vicker’s hardness, Poisson’s ratio or the Debye temperatures of intermetallic phases from the Mg–Pt system.

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Acknowledgments

The work was partially supported by PL-Grid Infrastructure. This work is supported by the National Science Centre, Poland (Project No. 2018/31/B/ST8/01371, 2019–2022). The work was supported by the Ministry of Science and Technology (Taiwan) under Grant 109-2221-E-259-005.

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Authors and Affiliations

  1. Department of Materials Science and Engineering, National Dong Hwa University, Hualien, Taiwan

    W. Gierlotka

  2. Institute of Metallurgy and Materials Science, Polish Academy of Sciences, 25 Reymonta Street, 30-059, Kraków, Poland

    A. Dębski, S. Terlicka & W. Gąsior

  3. Military University of Technology, 2 Kaliskiego Street, 00-908, Warsaw, Poland

    M. Pęska, J. Dworecka-Wójcik & M. Polański

Authors
  1. W. Gierlotka
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  2. A. Dębski
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  3. S. Terlicka
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  4. W. Gąsior
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Correspondence to W. Gierlotka.

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Gierlotka, W., Dębski, A., Terlicka, S. et al. Theoretical studies of the thermodynamic and mechanical properties of Mg–Pt system. An insight into phase equilibria. Journal of Materials Research 37, 1904–1915 (2022). https://doi.org/10.1557/s43578-022-00603-4

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  • DOI: https://doi.org/10.1557/s43578-022-00603-4

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