Construction of Al-Mg-Zn Interatomic Potential and the Prediction of Favored Glass Formation Compositions and Associated Driving Forces
An interatomic potential is constructed for the ternary Al-Mg-Zn system under a proposed modified tight-binding scheme, and it is verified to be realistic. Applying this ternary potential, atomistic simulations predict an intrinsic glass formation region in the composition triangle, within which the...
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2022-03-01
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| author | Bei Cai Jiahao Li Wensheng Lai Jianbo Liu Baixin Liu |
| author_facet | Bei Cai Jiahao Li Wensheng Lai Jianbo Liu Baixin Liu |
| author_sort | Bei Cai |
| collection | DOAJ |
| description | An interatomic potential is constructed for the ternary Al-Mg-Zn system under a proposed modified tight-binding scheme, and it is verified to be realistic. Applying this ternary potential, atomistic simulations predict an intrinsic glass formation region in the composition triangle, within which the glassy alloys are more energetically favored in comparison with their solid solution counterparts. Kinetically, the amorphization driving force of each disordered state is derived to correlate the readiness of its glass-forming ability in practice; thus, an optimal stoichiometry region is pinpointed around Al<sub>35</sub>Mg<sub>35</sub>Zn<sub>30</sub>. Furthermore, by monitoring the structural evolution for various (Al<sub>50</sub>Mg<sub>50</sub>)<sub>1−x</sub>Zn<sub>x</sub> (x = 30, 50, and 70 at.%) compositions, the optimized-glass-former Al<sub>35</sub>Mg<sub>35</sub>Zn<sub>30</sub> is characterized by both the highest degree of icosahedral ordering and the highest phase stability among the investigated compositions. In addition, the icosahedral network in Al<sub>35</sub>Mg<sub>35</sub>Zn<sub>30</sub> exhibits a much higher cross-linking degree than that in Al<sub>25</sub>Mg<sub>25</sub>Zn<sub>50</sub>. This suggests that there is a certain correlation between the icosahedral ordering and the larger glass-forming ability of Al<sub>35</sub>Mg<sub>35</sub>Zn<sub>30</sub>. Our results have significant implications in clarifying glass formation and hierarchical atomic structures, and in designing new ternary Al-Mg-Zn glassy alloys with high GFA. |
| first_indexed | 2024-03-09T13:30:09Z |
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| issn | 1996-1944 |
| language | English |
| last_indexed | 2024-03-09T13:30:09Z |
| publishDate | 2022-03-01 |
| publisher | MDPI AG |
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| series | Materials |
| spelling | doaj.art-66075b8a13d8475d9ec4d89d29c95f952023-11-30T21:19:04ZengMDPI AGMaterials1996-19442022-03-01156206210.3390/ma15062062Construction of Al-Mg-Zn Interatomic Potential and the Prediction of Favored Glass Formation Compositions and Associated Driving ForcesBei Cai0Jiahao Li1Wensheng Lai2Jianbo Liu3Baixin Liu4Key Laboratory of Advanced Materials (MOE), School of Materials Science and Engineering, Tsinghua University, Beijing 100084, ChinaKey Laboratory of Advanced Materials (MOE), School of Materials Science and Engineering, Tsinghua University, Beijing 100084, ChinaKey Laboratory of Advanced Materials (MOE), School of Materials Science and Engineering, Tsinghua University, Beijing 100084, ChinaKey Laboratory of Advanced Materials (MOE), School of Materials Science and Engineering, Tsinghua University, Beijing 100084, ChinaKey Laboratory of Advanced Materials (MOE), School of Materials Science and Engineering, Tsinghua University, Beijing 100084, ChinaAn interatomic potential is constructed for the ternary Al-Mg-Zn system under a proposed modified tight-binding scheme, and it is verified to be realistic. Applying this ternary potential, atomistic simulations predict an intrinsic glass formation region in the composition triangle, within which the glassy alloys are more energetically favored in comparison with their solid solution counterparts. Kinetically, the amorphization driving force of each disordered state is derived to correlate the readiness of its glass-forming ability in practice; thus, an optimal stoichiometry region is pinpointed around Al<sub>35</sub>Mg<sub>35</sub>Zn<sub>30</sub>. Furthermore, by monitoring the structural evolution for various (Al<sub>50</sub>Mg<sub>50</sub>)<sub>1−x</sub>Zn<sub>x</sub> (x = 30, 50, and 70 at.%) compositions, the optimized-glass-former Al<sub>35</sub>Mg<sub>35</sub>Zn<sub>30</sub> is characterized by both the highest degree of icosahedral ordering and the highest phase stability among the investigated compositions. In addition, the icosahedral network in Al<sub>35</sub>Mg<sub>35</sub>Zn<sub>30</sub> exhibits a much higher cross-linking degree than that in Al<sub>25</sub>Mg<sub>25</sub>Zn<sub>50</sub>. This suggests that there is a certain correlation between the icosahedral ordering and the larger glass-forming ability of Al<sub>35</sub>Mg<sub>35</sub>Zn<sub>30</sub>. Our results have significant implications in clarifying glass formation and hierarchical atomic structures, and in designing new ternary Al-Mg-Zn glassy alloys with high GFA.https://www.mdpi.com/1996-1944/15/6/2062metallic glassesmolecular dynamicforming abilityatomic structure |
| spellingShingle | Bei Cai Jiahao Li Wensheng Lai Jianbo Liu Baixin Liu Construction of Al-Mg-Zn Interatomic Potential and the Prediction of Favored Glass Formation Compositions and Associated Driving Forces Materials metallic glasses molecular dynamic forming ability atomic structure |
| title | Construction of Al-Mg-Zn Interatomic Potential and the Prediction of Favored Glass Formation Compositions and Associated Driving Forces |
| title_full | Construction of Al-Mg-Zn Interatomic Potential and the Prediction of Favored Glass Formation Compositions and Associated Driving Forces |
| title_fullStr | Construction of Al-Mg-Zn Interatomic Potential and the Prediction of Favored Glass Formation Compositions and Associated Driving Forces |
| title_full_unstemmed | Construction of Al-Mg-Zn Interatomic Potential and the Prediction of Favored Glass Formation Compositions and Associated Driving Forces |
| title_short | Construction of Al-Mg-Zn Interatomic Potential and the Prediction of Favored Glass Formation Compositions and Associated Driving Forces |
| title_sort | construction of al mg zn interatomic potential and the prediction of favored glass formation compositions and associated driving forces |
| topic | metallic glasses molecular dynamic forming ability atomic structure |
| url | https://www.mdpi.com/1996-1944/15/6/2062 |
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