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First-Principles Investigation on the High-Temperature Mechanical Properties and Thermal Properties of Pt-40Rh

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Abstract

The Pt–Rh alloy is currently the most promising material for aerospace engine thruster nozzles. The performance of the alloy is closely related to the Rh content. Pt-40Rh is the most important variant of the Pt–Rh alloy system. In this paper, the crystal structure, equation of state (EOS), elastic properties and thermal properties of the Pt-40Rh alloy were studied using first-principle calculations based on density, functional theory and the quasi-harmonic Debye model. The results showed that the crystalloid volume of Pt-40Rh was strongly influenced by the pressure and temperature. The higher the temperature and reduced pressure, the greater the change in volume. Under zero temperature and zero pressure, the Poisson's ratio and BH/GH of the Pt-40Rh crystal were 0.335 and 2.433, respectively. Meanwhile, the thermal property calculations also revealed that the constant pressure heat capacity (CP) continued to increase with temperature. The constant body heat capacity (CV) gradually tended to the Dulong-Petit limit value (99.768 J·mol−1·K−1) when the temperature was above 600 K, that is while CP continued to increase with the increase in temperature.

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Acknowledgements

This research was sponsored by the National Natural Science Foundation of China (Grant No. 52161005), The Major Science and Technology Program of Yunnan, China (2019ZE001 and 202002AB080001-1) and Natural Science Foundation of Yunnan, China (Grant Nos. 2019FA048 and 2019FI020).

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Authors and Affiliations

  1. State Key Laboratory of Advanced Technologies for Comprehensive Utilization of Platinum Metal, Kunming, 650106, China

    Yan Wei, Mao Zhang, Changyi Hu, Xian Wang, Hongzhong Cai, Guixue Zhang, Xingqiang Wang, Xuxiang Zhang & Qinqin Gao

  2. City College, Kunming University of Science and Technology, Kunming, 650051, China

    Zhentao Yuan, Xiao Wang & Haochen Jiang

  3. Kunming Institute of Precious Metals, Kunming, 650106, China

    Yan Wei, Mao Zhang, Changyi Hu, Xian Wang, Hongzhong Cai, Guixue Zhang, Xingqiang Wang, Xuxiang Zhang & Qinqin Gao

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  1. Yan Wei
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  2. Mao Zhang
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Wei, Y., Zhang, M., Hu, C. et al. First-Principles Investigation on the High-Temperature Mechanical Properties and Thermal Properties of Pt-40Rh. Trans Indian Inst Met 76, 1545–1552 (2023). https://doi.org/10.1007/s12666-022-02802-3

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