Exploring the Impact of Zirconium Doping on the Mechanical and Thermodynamic Characteristics of Pt-40Rh Alloy through First-Principles Calculations
Zirconium (Zr) element doping has proven to be an effective strategy for reinforcing the strength and toughness of Pt-Rh alloys. However, the incorporation of Zr into Pt-Rh alloy in solid solution form renders its microstructural observation challenging through experimental means, thus complicating...
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MDPI AG
2023-09-01
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| author | Fangzhou Li Zhentao Yuan Xiao Wang Hua Dai Changyi Hu Yan Wei Hongzhong Cai Xian Wang Qinqin Gao Jialin Chen Shaowu Zhu |
| author_facet | Fangzhou Li Zhentao Yuan Xiao Wang Hua Dai Changyi Hu Yan Wei Hongzhong Cai Xian Wang Qinqin Gao Jialin Chen Shaowu Zhu |
| author_sort | Fangzhou Li |
| collection | DOAJ |
| description | Zirconium (Zr) element doping has proven to be an effective strategy for reinforcing the strength and toughness of Pt-Rh alloys. However, the incorporation of Zr into Pt-Rh alloy in solid solution form renders its microstructural observation challenging through experimental means, thus complicating the elucidation of its underlying mechanisms. Therefore, this study employs density functional theory-based first-principles calculations to investigate the mechanical and thermodynamic properties of Pt-40Rh-xZr (x = 0, 0.1, 0.5, 1.0) alloys. The results reveal that with an increasing Zr weight percentage, Young’s modulus, and hardness of Pt-40Rh-xZr alloys exhibit a trend of an initial decrease followed by a subsequent increase. Notably, at a Zr weight percentage of 1.0 wt.%, the alloy Pt-40Rh-1.0Zr demonstrates the highest Young’s modulus (329.119 GPa) and hardness (10.590 GPa). Concurrently, thermodynamic calculations indicate that as Zr content increases, the crystal thermal stability of Pt-40Rh-xZr alloys initially decreases before rising again. More specifically, the coefficient of thermal expansion for Pt-40Rh-1.0Zr is merely 89.518% of that observed in Pt-40Rh. These results imply that incorporating 1.0 wt.% Zr results in the most substantial enhancement in the comprehensive mechanical properties of the Pt-40Rh-xZr alloy. Consequently, this study offers theoretical insights that can guide the extended application of Pt-Rh alloys. |
| first_indexed | 2024-03-10T22:53:46Z |
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| last_indexed | 2024-03-10T22:53:46Z |
| publishDate | 2023-09-01 |
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| series | Crystals |
| spelling | doaj.art-fdf9f1c0e7f44e27bc560f06059e7c792023-11-19T10:09:41ZengMDPI AGCrystals2073-43522023-09-01139136610.3390/cryst13091366Exploring the Impact of Zirconium Doping on the Mechanical and Thermodynamic Characteristics of Pt-40Rh Alloy through First-Principles CalculationsFangzhou Li0Zhentao Yuan1Xiao Wang2Hua Dai3Changyi Hu4Yan Wei5Hongzhong Cai6Xian Wang7Qinqin Gao8Jialin Chen9Shaowu Zhu10City College, Kunming University of Science and Technology, Kunming 650051, ChinaCity College, Kunming University of Science and Technology, Kunming 650051, ChinaCity College, Kunming University of Science and Technology, Kunming 650051, ChinaFaculty of Materials Science and Engineering, Kunming University of Science and Technology, Kunming 650093, ChinaYunnan Precious Metal New Material Holding Group Co., Ltd., Kuming 650106, ChinaYunnan Precious Metal New Material Holding Group Co., Ltd., Kuming 650106, ChinaYunnan Precious Metal New Material Holding Group Co., Ltd., Kuming 650106, ChinaYunnan Precious Metal New Material Holding Group Co., Ltd., Kuming 650106, ChinaYunnan Precious Metal New Material Holding Group Co., Ltd., Kuming 650106, ChinaYunnan Precious Metal New Material Holding Group Co., Ltd., Kuming 650106, ChinaYunnan Precious Metal New Material Holding Group Co., Ltd., Kuming 650106, ChinaZirconium (Zr) element doping has proven to be an effective strategy for reinforcing the strength and toughness of Pt-Rh alloys. However, the incorporation of Zr into Pt-Rh alloy in solid solution form renders its microstructural observation challenging through experimental means, thus complicating the elucidation of its underlying mechanisms. Therefore, this study employs density functional theory-based first-principles calculations to investigate the mechanical and thermodynamic properties of Pt-40Rh-xZr (x = 0, 0.1, 0.5, 1.0) alloys. The results reveal that with an increasing Zr weight percentage, Young’s modulus, and hardness of Pt-40Rh-xZr alloys exhibit a trend of an initial decrease followed by a subsequent increase. Notably, at a Zr weight percentage of 1.0 wt.%, the alloy Pt-40Rh-1.0Zr demonstrates the highest Young’s modulus (329.119 GPa) and hardness (10.590 GPa). Concurrently, thermodynamic calculations indicate that as Zr content increases, the crystal thermal stability of Pt-40Rh-xZr alloys initially decreases before rising again. More specifically, the coefficient of thermal expansion for Pt-40Rh-1.0Zr is merely 89.518% of that observed in Pt-40Rh. These results imply that incorporating 1.0 wt.% Zr results in the most substantial enhancement in the comprehensive mechanical properties of the Pt-40Rh-xZr alloy. Consequently, this study offers theoretical insights that can guide the extended application of Pt-Rh alloys.https://www.mdpi.com/2073-4352/13/9/1366Pt-40Rh-xZr alloyzirconium dopingmechanical propertiesthermodynamic propertiesfirst-principles calculation |
| spellingShingle | Fangzhou Li Zhentao Yuan Xiao Wang Hua Dai Changyi Hu Yan Wei Hongzhong Cai Xian Wang Qinqin Gao Jialin Chen Shaowu Zhu Exploring the Impact of Zirconium Doping on the Mechanical and Thermodynamic Characteristics of Pt-40Rh Alloy through First-Principles Calculations Crystals Pt-40Rh-xZr alloy zirconium doping mechanical properties thermodynamic properties first-principles calculation |
| title | Exploring the Impact of Zirconium Doping on the Mechanical and Thermodynamic Characteristics of Pt-40Rh Alloy through First-Principles Calculations |
| title_full | Exploring the Impact of Zirconium Doping on the Mechanical and Thermodynamic Characteristics of Pt-40Rh Alloy through First-Principles Calculations |
| title_fullStr | Exploring the Impact of Zirconium Doping on the Mechanical and Thermodynamic Characteristics of Pt-40Rh Alloy through First-Principles Calculations |
| title_full_unstemmed | Exploring the Impact of Zirconium Doping on the Mechanical and Thermodynamic Characteristics of Pt-40Rh Alloy through First-Principles Calculations |
| title_short | Exploring the Impact of Zirconium Doping on the Mechanical and Thermodynamic Characteristics of Pt-40Rh Alloy through First-Principles Calculations |
| title_sort | exploring the impact of zirconium doping on the mechanical and thermodynamic characteristics of pt 40rh alloy through first principles calculations |
| topic | Pt-40Rh-xZr alloy zirconium doping mechanical properties thermodynamic properties first-principles calculation |
| url | https://www.mdpi.com/2073-4352/13/9/1366 |
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