Construction and Experimental Validation of Embedded Potential Functions for Ta-Re Alloys
Ta/Re layered composite material is a high-temperature material composed of the refractory metal tantalum (Ta) as the matrix and high-melting-point, high-strength rhenium (Re) as the reinforcement layer. It holds significant potential for application in aerospace engine nozzles. Developing the Ta/Re...
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MDPI AG
2024-12-01
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| author | Haohao Miao Xuehuan Xia Yonghao Fu Jing Yan Lu Li Hongzhong Cai Xiao Wang Chengling Wu Zhaolin Zhan Xian Wang Zhentao Yuan |
| author_facet | Haohao Miao Xuehuan Xia Yonghao Fu Jing Yan Lu Li Hongzhong Cai Xiao Wang Chengling Wu Zhaolin Zhan Xian Wang Zhentao Yuan |
| author_sort | Haohao Miao |
| collection | DOAJ |
| description | Ta/Re layered composite material is a high-temperature material composed of the refractory metal tantalum (Ta) as the matrix and high-melting-point, high-strength rhenium (Re) as the reinforcement layer. It holds significant potential for application in aerospace engine nozzles. Developing the Ta/Re potential function is crucial for understanding the diffusion behavior at the Ta/Re interface and elucidating the high-temperature strengthening and toughening mechanism of Ta/Re layered composites. In this paper, the embedded atom method (EAM) potential function for tantalum/rhenium binary alloys (Ta-Re alloys) is derived using the force-matching method and validated through first-principles calculations and experimental characterization. The results show that for the lattice constant of a bcc structure containing 54 atoms, surface formation energies per unit area of Ta-Re alloys obtained based on the potential function are 12.196 Å, E<sub>100</sub> = 0.16 × 10<sup>−2</sup> eV, E<sub>110</sub> = 0.10 × 10<sup>−2</sup> eV, and E<sub>111</sub> = 0.08 × 10<sup>−2</sup> eV, with error values of 0.015 Å, 0.04 × 10<sup>−2</sup> eV, 0.02 × 10<sup>−2</sup> eV, and 0.01 × 10<sup>−2</sup> eV, respectively, compared with the calculations from first principles calculations. It is noteworthy that the errors in the average binding energies of Ta-rich (Ta<sub>39Re20</sub>, where the number of Ta atoms is 39 and Re atoms is 20) and Re-rich (Ta<sub>20</sub>Re<sub>39</sub>, where the number of Ta atoms is 20 and Re atoms is 39) cluster atoms, calculated by the potential function and first-principles methods, are only 1.64% to 1.98%. These results demonstrate the accuracy of the constructed EAM potential function. Based on this, three compositions of Ta-Re alloys (Ta<sub>48</sub>Re<sub>6</sub>, Ta<sub>30</sub>Re<sub>24</sub>, and Ta<sub>6</sub>Re<sub>48</sub>; the numerical subscripts represent the number of atoms of each corresponding element) were randomly synthesized, and a comparative analysis of their bulk moduli was conducted. The results revealed that the experimental values of the bulk modulus showed a decreasing and then an increasing tendency with the calculated values, which indicated that the potential function has a very good generalization ability. This study can provide theoretical guidance for the modulation of Ta/Re laminate composite properties. |
| format | Article |
| id | doaj-art-627656c86a8d44869f6b0011e2a241b9 |
| institution | DOAJ |
| issn | 1420-3049 |
| language | English |
| publishDate | 2024-12-01 |
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| series | Molecules |
| spelling | doaj-art-627656c86a8d44869f6b0011e2a241b92025-08-20T02:43:49ZengMDPI AGMolecules1420-30492024-12-012924596310.3390/molecules29245963Construction and Experimental Validation of Embedded Potential Functions for Ta-Re AlloysHaohao Miao0Xuehuan Xia1Yonghao Fu2Jing Yan3Lu Li4Hongzhong Cai5Xiao Wang6Chengling Wu7Zhaolin Zhan8Xian Wang9Zhentao Yuan10Faculty of Materials Science and Engineering, Kunming University of Science and Technology, Kunming 650093, ChinaCity College, Kunming University of Science and Technology, Kunming 650093, ChinaFaculty of Materials Science and Engineering, Kunming University of Science and Technology, Kunming 650093, ChinaFaculty of Materials Science and Engineering, Kunming University of Science and Technology, Kunming 650093, ChinaFaculty of Materials Science and Engineering, Kunming University of Science and Technology, Kunming 650093, ChinaKunming Institute of Precious Metals, Kunming 650106, ChinaFaculty of Materials Science and Engineering, Kunming University of Science and Technology, Kunming 650093, ChinaFaculty of Materials Science and Engineering, Kunming University of Science and Technology, Kunming 650093, ChinaFaculty of Materials Science and Engineering, Kunming University of Science and Technology, Kunming 650093, ChinaKunming Institute of Precious Metals, Kunming 650106, ChinaFaculty of Materials Science and Engineering, Kunming University of Science and Technology, Kunming 650093, ChinaTa/Re layered composite material is a high-temperature material composed of the refractory metal tantalum (Ta) as the matrix and high-melting-point, high-strength rhenium (Re) as the reinforcement layer. It holds significant potential for application in aerospace engine nozzles. Developing the Ta/Re potential function is crucial for understanding the diffusion behavior at the Ta/Re interface and elucidating the high-temperature strengthening and toughening mechanism of Ta/Re layered composites. In this paper, the embedded atom method (EAM) potential function for tantalum/rhenium binary alloys (Ta-Re alloys) is derived using the force-matching method and validated through first-principles calculations and experimental characterization. The results show that for the lattice constant of a bcc structure containing 54 atoms, surface formation energies per unit area of Ta-Re alloys obtained based on the potential function are 12.196 Å, E<sub>100</sub> = 0.16 × 10<sup>−2</sup> eV, E<sub>110</sub> = 0.10 × 10<sup>−2</sup> eV, and E<sub>111</sub> = 0.08 × 10<sup>−2</sup> eV, with error values of 0.015 Å, 0.04 × 10<sup>−2</sup> eV, 0.02 × 10<sup>−2</sup> eV, and 0.01 × 10<sup>−2</sup> eV, respectively, compared with the calculations from first principles calculations. It is noteworthy that the errors in the average binding energies of Ta-rich (Ta<sub>39Re20</sub>, where the number of Ta atoms is 39 and Re atoms is 20) and Re-rich (Ta<sub>20</sub>Re<sub>39</sub>, where the number of Ta atoms is 20 and Re atoms is 39) cluster atoms, calculated by the potential function and first-principles methods, are only 1.64% to 1.98%. These results demonstrate the accuracy of the constructed EAM potential function. Based on this, three compositions of Ta-Re alloys (Ta<sub>48</sub>Re<sub>6</sub>, Ta<sub>30</sub>Re<sub>24</sub>, and Ta<sub>6</sub>Re<sub>48</sub>; the numerical subscripts represent the number of atoms of each corresponding element) were randomly synthesized, and a comparative analysis of their bulk moduli was conducted. The results revealed that the experimental values of the bulk modulus showed a decreasing and then an increasing tendency with the calculated values, which indicated that the potential function has a very good generalization ability. This study can provide theoretical guidance for the modulation of Ta/Re laminate composite properties.https://www.mdpi.com/1420-3049/29/24/5963EAM potential functionsforce matchingfirst-principles calculationsTa-Re alloy |
| spellingShingle | Haohao Miao Xuehuan Xia Yonghao Fu Jing Yan Lu Li Hongzhong Cai Xiao Wang Chengling Wu Zhaolin Zhan Xian Wang Zhentao Yuan Construction and Experimental Validation of Embedded Potential Functions for Ta-Re Alloys Molecules EAM potential functions force matching first-principles calculations Ta-Re alloy |
| title | Construction and Experimental Validation of Embedded Potential Functions for Ta-Re Alloys |
| title_full | Construction and Experimental Validation of Embedded Potential Functions for Ta-Re Alloys |
| title_fullStr | Construction and Experimental Validation of Embedded Potential Functions for Ta-Re Alloys |
| title_full_unstemmed | Construction and Experimental Validation of Embedded Potential Functions for Ta-Re Alloys |
| title_short | Construction and Experimental Validation of Embedded Potential Functions for Ta-Re Alloys |
| title_sort | construction and experimental validation of embedded potential functions for ta re alloys |
| topic | EAM potential functions force matching first-principles calculations Ta-Re alloy |
| url | https://www.mdpi.com/1420-3049/29/24/5963 |
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