Insights into Poisoning Mechanism of Zr by First Principle Calculation on Adhesion Work and Adsorption Energy between TiB<sub>2</sub>, Al<sub>3</sub>Ti, and Al<sub>3</sub>Zr
Al-Ti-B intermediate alloys are widely used as grain refiners in aluminum alloys owing to the presence of Al<sub>3</sub>Ti and TiB<sub>2</sub> phases. However, the existence of Zr in aluminum alloy melts often results in coarse grain size, leading to Al-Ti-B failure called Zr...
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| Format: | Article |
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MDPI AG
2022-02-01
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| Series: | Metals |
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| Online Access: | https://www.mdpi.com/2075-4701/12/2/286 |
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| author | Jianqiang Wu Qilin Ruan Simin Chen Chuanchao Meng Zhengbing Xu Chunhua Wei Hongqun Tang Junsheng Wang |
| author_facet | Jianqiang Wu Qilin Ruan Simin Chen Chuanchao Meng Zhengbing Xu Chunhua Wei Hongqun Tang Junsheng Wang |
| author_sort | Jianqiang Wu |
| collection | DOAJ |
| description | Al-Ti-B intermediate alloys are widely used as grain refiners in aluminum alloys owing to the presence of Al<sub>3</sub>Ti and TiB<sub>2</sub> phases. However, the existence of Zr in aluminum alloy melts often results in coarse grain size, leading to Al-Ti-B failure called Zr poisoning. There are three kinds of poisoning mechanisms related to TiB<sub>2</sub>, Al<sub>3</sub>Ti, and a combination of TiB<sub>2</sub> and Al<sub>3</sub>Ti for Zr. First, Zr forms ZrB<sub>2</sub> or Ti<sub>2</sub>Zr with TiB<sub>2</sub> in Al-Ti-B to reduce the nucleation ability. Second, Zr existing in the aluminum melt with a high melting point Al<sub>3</sub>Zr then attracts Ti to reduce the dispersion of Ti as a growth inhibitor. Third, Zr reacts with Al<sub>3</sub>Ti on TiB<sub>2</sub> surface to form Al<sub>3</sub>Zr, thereby increasing the degree of mismatch with Al and diminishing the refiner’s ability as a nucleation substrate. To gain a better understanding of the mechanism of Zr poisoning, the first principle was used in this study to calculate the adhesion works (ZrB<sub>2</sub>//Al<sub>3</sub>Ti), (Ti<sub>2</sub>Zr//Al<sub>3</sub>Ti), (Al<sub>3</sub>Zr//Al<sub>3</sub>Ti), (Al<sub>3</sub>Ti//Al), (TiB<sub>2</sub>//Al<sub>3</sub>Zr), and (Al<sub>3</sub>Zr//Al), as well as the surface energy of Al<sub>3</sub>Zr and adsorption energies of Al to Al<sub>3</sub>Ti or Al<sub>3</sub>Zr. The results demonstrated that Zr poisoning originated from the second guess. Zr element exiting in aluminum melt led to the formation of an Al<sub>3</sub>Zr (001) surface. The interfacial adhesion work of Al<sub>3</sub>Zr (001)//Al<sub>3</sub>Ti (001) was not weaker than that of TiB<sub>2</sub>//Al<sub>3</sub>Ti. As a result, Al<sub>3</sub>Zr first combined with Al<sub>3</sub>Ti to significantly decline the adsorption of Al<sub>3</sub>Ti (001) on Al, losing its role as a nucleating agent and grain coarsening. Overall, to prevent failure of the grain refiner in Zr containing aluminum melt, the adhesion work interface between the generated phase of the grain refiner and Al<sub>3</sub>Zr must remain lower to avoid the combination of the generated phase of grain refiner with Al<sub>3</sub>Zr. In sum, these findings look promising for evaluating future effects of grain refinement in Zr containing aluminum melt. |
| first_indexed | 2024-03-09T21:26:38Z |
| format | Article |
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| language | English |
| last_indexed | 2024-03-09T21:26:38Z |
| publishDate | 2022-02-01 |
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| series | Metals |
| spelling | doaj.art-7b4b9bc1038348f2bf56c6bebc55a87b2023-11-23T21:07:57ZengMDPI AGMetals2075-47012022-02-0112228610.3390/met12020286Insights into Poisoning Mechanism of Zr by First Principle Calculation on Adhesion Work and Adsorption Energy between TiB<sub>2</sub>, Al<sub>3</sub>Ti, and Al<sub>3</sub>ZrJianqiang Wu0Qilin Ruan1Simin Chen2Chuanchao Meng3Zhengbing Xu4Chunhua Wei5Hongqun Tang6Junsheng Wang7Guangxi Key Laboratory of Processing for Nonferrous Metals and Featured Materials, Center of Ecological Collaborative Innovation for Aluminium Industry in Guangxi, School of Resources, Environment and Materials, Guangxi University, Nanning 530004, ChinaGuangxi Key Laboratory of Processing for Nonferrous Metals and Featured Materials, Center of Ecological Collaborative Innovation for Aluminium Industry in Guangxi, School of Resources, Environment and Materials, Guangxi University, Nanning 530004, ChinaGuangxi Key Laboratory of Processing for Nonferrous Metals and Featured Materials, Center of Ecological Collaborative Innovation for Aluminium Industry in Guangxi, School of Resources, Environment and Materials, Guangxi University, Nanning 530004, ChinaGuangxi Key Laboratory of Processing for Nonferrous Metals and Featured Materials, Center of Ecological Collaborative Innovation for Aluminium Industry in Guangxi, School of Resources, Environment and Materials, Guangxi University, Nanning 530004, ChinaGuangxi Key Laboratory of Processing for Nonferrous Metals and Featured Materials, Center of Ecological Collaborative Innovation for Aluminium Industry in Guangxi, School of Resources, Environment and Materials, Guangxi University, Nanning 530004, ChinaGuangxi Key Laboratory of Processing for Nonferrous Metals and Featured Materials, Center of Ecological Collaborative Innovation for Aluminium Industry in Guangxi, School of Resources, Environment and Materials, Guangxi University, Nanning 530004, ChinaGuangxi Key Laboratory of Processing for Nonferrous Metals and Featured Materials, Center of Ecological Collaborative Innovation for Aluminium Industry in Guangxi, School of Resources, Environment and Materials, Guangxi University, Nanning 530004, ChinaSchool of Materials Science and Engineering, Beijing Institute of Technology, Beijing 100081, ChinaAl-Ti-B intermediate alloys are widely used as grain refiners in aluminum alloys owing to the presence of Al<sub>3</sub>Ti and TiB<sub>2</sub> phases. However, the existence of Zr in aluminum alloy melts often results in coarse grain size, leading to Al-Ti-B failure called Zr poisoning. There are three kinds of poisoning mechanisms related to TiB<sub>2</sub>, Al<sub>3</sub>Ti, and a combination of TiB<sub>2</sub> and Al<sub>3</sub>Ti for Zr. First, Zr forms ZrB<sub>2</sub> or Ti<sub>2</sub>Zr with TiB<sub>2</sub> in Al-Ti-B to reduce the nucleation ability. Second, Zr existing in the aluminum melt with a high melting point Al<sub>3</sub>Zr then attracts Ti to reduce the dispersion of Ti as a growth inhibitor. Third, Zr reacts with Al<sub>3</sub>Ti on TiB<sub>2</sub> surface to form Al<sub>3</sub>Zr, thereby increasing the degree of mismatch with Al and diminishing the refiner’s ability as a nucleation substrate. To gain a better understanding of the mechanism of Zr poisoning, the first principle was used in this study to calculate the adhesion works (ZrB<sub>2</sub>//Al<sub>3</sub>Ti), (Ti<sub>2</sub>Zr//Al<sub>3</sub>Ti), (Al<sub>3</sub>Zr//Al<sub>3</sub>Ti), (Al<sub>3</sub>Ti//Al), (TiB<sub>2</sub>//Al<sub>3</sub>Zr), and (Al<sub>3</sub>Zr//Al), as well as the surface energy of Al<sub>3</sub>Zr and adsorption energies of Al to Al<sub>3</sub>Ti or Al<sub>3</sub>Zr. The results demonstrated that Zr poisoning originated from the second guess. Zr element exiting in aluminum melt led to the formation of an Al<sub>3</sub>Zr (001) surface. The interfacial adhesion work of Al<sub>3</sub>Zr (001)//Al<sub>3</sub>Ti (001) was not weaker than that of TiB<sub>2</sub>//Al<sub>3</sub>Ti. As a result, Al<sub>3</sub>Zr first combined with Al<sub>3</sub>Ti to significantly decline the adsorption of Al<sub>3</sub>Ti (001) on Al, losing its role as a nucleating agent and grain coarsening. Overall, to prevent failure of the grain refiner in Zr containing aluminum melt, the adhesion work interface between the generated phase of the grain refiner and Al<sub>3</sub>Zr must remain lower to avoid the combination of the generated phase of grain refiner with Al<sub>3</sub>Zr. In sum, these findings look promising for evaluating future effects of grain refinement in Zr containing aluminum melt.https://www.mdpi.com/2075-4701/12/2/286first principles calculationadhesion workadsorption energygrain refinerZr poisoning mechanisms |
| spellingShingle | Jianqiang Wu Qilin Ruan Simin Chen Chuanchao Meng Zhengbing Xu Chunhua Wei Hongqun Tang Junsheng Wang Insights into Poisoning Mechanism of Zr by First Principle Calculation on Adhesion Work and Adsorption Energy between TiB<sub>2</sub>, Al<sub>3</sub>Ti, and Al<sub>3</sub>Zr Metals first principles calculation adhesion work adsorption energy grain refiner Zr poisoning mechanisms |
| title | Insights into Poisoning Mechanism of Zr by First Principle Calculation on Adhesion Work and Adsorption Energy between TiB<sub>2</sub>, Al<sub>3</sub>Ti, and Al<sub>3</sub>Zr |
| title_full | Insights into Poisoning Mechanism of Zr by First Principle Calculation on Adhesion Work and Adsorption Energy between TiB<sub>2</sub>, Al<sub>3</sub>Ti, and Al<sub>3</sub>Zr |
| title_fullStr | Insights into Poisoning Mechanism of Zr by First Principle Calculation on Adhesion Work and Adsorption Energy between TiB<sub>2</sub>, Al<sub>3</sub>Ti, and Al<sub>3</sub>Zr |
| title_full_unstemmed | Insights into Poisoning Mechanism of Zr by First Principle Calculation on Adhesion Work and Adsorption Energy between TiB<sub>2</sub>, Al<sub>3</sub>Ti, and Al<sub>3</sub>Zr |
| title_short | Insights into Poisoning Mechanism of Zr by First Principle Calculation on Adhesion Work and Adsorption Energy between TiB<sub>2</sub>, Al<sub>3</sub>Ti, and Al<sub>3</sub>Zr |
| title_sort | insights into poisoning mechanism of zr by first principle calculation on adhesion work and adsorption energy between tib sub 2 sub al sub 3 sub ti and al sub 3 sub zr |
| topic | first principles calculation adhesion work adsorption energy grain refiner Zr poisoning mechanisms |
| url | https://www.mdpi.com/2075-4701/12/2/286 |
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