Investigation on the crystal structure and mechanical properties of the ternary compound Mg11-xZnxSr combined with experimental measurements and first-principles calculations
A new ternary compound, Mg11-xZnxSr in the Mg-Zn-Sr system was observed and studied using Scanning Electron Microscopy (SEM), Energy-Dispersive Spectroscope (EDS), X-Ray Diffraction (XRD) and Transmission Electron Microscopy (TEM). The XRD patterns were refined by the Rietveld refinement method and...
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| Format: | Article |
| Language: | English |
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KeAi Communications Co., Ltd.
2023-03-01
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| Series: | Journal of Magnesium and Alloys |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2213956721001857 |
| _version_ | 1797834768003366912 |
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| author | Jian Wang Lingzhong Meng Zhang Zhang Baisheng Sa Xiaoxiao Fu Liyuan Sheng Daokui Xu Yufeng Zheng |
| author_facet | Jian Wang Lingzhong Meng Zhang Zhang Baisheng Sa Xiaoxiao Fu Liyuan Sheng Daokui Xu Yufeng Zheng |
| author_sort | Jian Wang |
| collection | DOAJ |
| description | A new ternary compound, Mg11-xZnxSr in the Mg-Zn-Sr system was observed and studied using Scanning Electron Microscopy (SEM), Energy-Dispersive Spectroscope (EDS), X-Ray Diffraction (XRD) and Transmission Electron Microscopy (TEM). The XRD patterns were refined by the Rietveld refinement method and the results revealed that the crystallized Mg11-xZnxSr phase belonged to tetragonal I41/amd space group and had the Cd11Ba prototype. The Mg atoms were successfully doped into Zn11Sr crystal lattice by occupying Zn atomic sites. Moreover, the Rietveld refinement and computational results demonstrated a gradual decrease in the a-axis and c-axis lattice parameters with decreasing concentration levels of Mg coordination substitution in the lattice of Mg11-xZnxSr compound. The elastic constants and modulus of the Mg11-xZnxSr compounds calculated by first-principles calculations (FPC) indicated they were increased with the increasing of Zn content. The variation of hardness, d-band widths and the total density of states for Mg11-xZnxSr compounds with Zn content was discussed. |
| first_indexed | 2024-04-09T14:42:47Z |
| format | Article |
| id | doaj.art-c8068f3000e34082b275d1422caf1498 |
| institution | Directory Open Access Journal |
| issn | 2213-9567 |
| language | English |
| last_indexed | 2024-04-09T14:42:47Z |
| publishDate | 2023-03-01 |
| publisher | KeAi Communications Co., Ltd. |
| record_format | Article |
| series | Journal of Magnesium and Alloys |
| spelling | doaj.art-c8068f3000e34082b275d1422caf14982023-05-03T04:09:57ZengKeAi Communications Co., Ltd.Journal of Magnesium and Alloys2213-95672023-03-0111310741082Investigation on the crystal structure and mechanical properties of the ternary compound Mg11-xZnxSr combined with experimental measurements and first-principles calculationsJian Wang0Lingzhong Meng1Zhang Zhang2Baisheng Sa3Xiaoxiao Fu4Liyuan Sheng5Daokui Xu6Yufeng Zheng7School of Mechanical Engineering, Yangzhou University, Yangzhou 225127, ChinaSchool of Mechanical Engineering, Yangzhou University, Yangzhou 225127, ChinaSchool of Mechanical Engineering, Yangzhou University, Yangzhou 225127, ChinaKey Laboratory of Eco-materials Advanced Technology, College of Materials Science and Engineering, Fuzhou University, Fuzhou 350108, ChinaCollege of Materials Science and Engineering, Chongqing University, Chongqing 400044, China; Corresponding authors.Shenzhen Institute, Peking University, Shenzhen, 518057, China; PKU-HKUST ShenZhen-HongKong Institution, Shenzhen 518057, China; Corresponding authors.Key Laboratory of Nuclear Materials and Safety Assessment, Institute of Metal Research, Chinese Academy of Sciences, Shenyang, 110016, ChinaShenzhen Institute, Peking University, Shenzhen, 518057, ChinaA new ternary compound, Mg11-xZnxSr in the Mg-Zn-Sr system was observed and studied using Scanning Electron Microscopy (SEM), Energy-Dispersive Spectroscope (EDS), X-Ray Diffraction (XRD) and Transmission Electron Microscopy (TEM). The XRD patterns were refined by the Rietveld refinement method and the results revealed that the crystallized Mg11-xZnxSr phase belonged to tetragonal I41/amd space group and had the Cd11Ba prototype. The Mg atoms were successfully doped into Zn11Sr crystal lattice by occupying Zn atomic sites. Moreover, the Rietveld refinement and computational results demonstrated a gradual decrease in the a-axis and c-axis lattice parameters with decreasing concentration levels of Mg coordination substitution in the lattice of Mg11-xZnxSr compound. The elastic constants and modulus of the Mg11-xZnxSr compounds calculated by first-principles calculations (FPC) indicated they were increased with the increasing of Zn content. The variation of hardness, d-band widths and the total density of states for Mg11-xZnxSr compounds with Zn content was discussed.http://www.sciencedirect.com/science/article/pii/S2213956721001857Mg-Zn-Sr systemCrystal structureHardnessElastic constantsModulus |
| spellingShingle | Jian Wang Lingzhong Meng Zhang Zhang Baisheng Sa Xiaoxiao Fu Liyuan Sheng Daokui Xu Yufeng Zheng Investigation on the crystal structure and mechanical properties of the ternary compound Mg11-xZnxSr combined with experimental measurements and first-principles calculations Journal of Magnesium and Alloys Mg-Zn-Sr system Crystal structure Hardness Elastic constants Modulus |
| title | Investigation on the crystal structure and mechanical properties of the ternary compound Mg11-xZnxSr combined with experimental measurements and first-principles calculations |
| title_full | Investigation on the crystal structure and mechanical properties of the ternary compound Mg11-xZnxSr combined with experimental measurements and first-principles calculations |
| title_fullStr | Investigation on the crystal structure and mechanical properties of the ternary compound Mg11-xZnxSr combined with experimental measurements and first-principles calculations |
| title_full_unstemmed | Investigation on the crystal structure and mechanical properties of the ternary compound Mg11-xZnxSr combined with experimental measurements and first-principles calculations |
| title_short | Investigation on the crystal structure and mechanical properties of the ternary compound Mg11-xZnxSr combined with experimental measurements and first-principles calculations |
| title_sort | investigation on the crystal structure and mechanical properties of the ternary compound mg11 xznxsr combined with experimental measurements and first principles calculations |
| topic | Mg-Zn-Sr system Crystal structure Hardness Elastic constants Modulus |
| url | http://www.sciencedirect.com/science/article/pii/S2213956721001857 |
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