First-principles study on the thermodynamic, electronic and mechanical properties of Mg–Al–Si ternary compounds
The alloys used in lightweight equipment such as magnesium (Mg) alloys are not only required the considerable strength but also the good stiffness, i.e., the Young’s modulus (E) is relatively high. Herein, the first-principle density functional theory is adopted to efficiently and economically explo...
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| Format: | Article |
| Language: | English |
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Elsevier
2022-07-01
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| Series: | Journal of Materials Research and Technology |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2238785422009103 |
| _version_ | 1817999784647065600 |
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| author | Hailian Wang Yunxuan Zhou Quan Dong Xianhua Chen Jun Tan |
| author_facet | Hailian Wang Yunxuan Zhou Quan Dong Xianhua Chen Jun Tan |
| author_sort | Hailian Wang |
| collection | DOAJ |
| description | The alloys used in lightweight equipment such as magnesium (Mg) alloys are not only required the considerable strength but also the good stiffness, i.e., the Young’s modulus (E) is relatively high. Herein, the first-principle density functional theory is adopted to efficiently and economically explore the thermodynamic, mechanical, and electronic properties of Mg-aluminum (Al)-silicon (Si) ternary compounds. The current calculated results show that the Mg–Al–Si ternary compounds are dynamically stable. In addition, the calculated cohesive energies of these compounds are negative, indicating that they are thermodynamically stable. Moreover, the calculated bulk modulus (B) of Mg–Al–Si ternary compounds is gradually enhanced with decreasing Mg content, and Mg2Al3Si6 has the largest B with a value of 72.6 GPa, while MgAlSi has the largest shear modulus, E with values of 44.5 and 109.7 GPa, respectively, which is beneficial for increasing the stiffness of Mg alloys. Electronic density and weighted average bond length are used to probe the electronic basis of mechanical properties, and the results show that the weighted average length of Mg2Al3Si6 is tighter than other compounds, resulting in higher B. |
| first_indexed | 2024-04-14T03:13:41Z |
| format | Article |
| id | doaj.art-4ba4fb134f914026b05fddfd03ae2467 |
| institution | Directory Open Access Journal |
| issn | 2238-7854 |
| language | English |
| last_indexed | 2024-04-14T03:13:41Z |
| publishDate | 2022-07-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Journal of Materials Research and Technology |
| spelling | doaj.art-4ba4fb134f914026b05fddfd03ae24672022-12-22T02:15:33ZengElsevierJournal of Materials Research and Technology2238-78542022-07-011928482862First-principles study on the thermodynamic, electronic and mechanical properties of Mg–Al–Si ternary compoundsHailian Wang0Yunxuan Zhou1Quan Dong2Xianhua Chen3Jun Tan4College of Materials Science and Engineering, Chongqing University, Chongqing, 400044, PR China; National Engineering Research Center for Magnesium Alloys, Chongqing University, Chongqing, 400044, PR ChinaCollege of Materials Science and Engineering, Chongqing University, Chongqing, 400044, PR China; National Engineering Research Center for Magnesium Alloys, Chongqing University, Chongqing, 400044, PR China; Corresponding author.College of Materials Science and Engineering, Chongqing University, Chongqing, 400044, PR China; National Engineering Research Center for Magnesium Alloys, Chongqing University, Chongqing, 400044, PR ChinaCollege of Materials Science and Engineering, Chongqing University, Chongqing, 400044, PR China; National Engineering Research Center for Magnesium Alloys, Chongqing University, Chongqing, 400044, PR ChinaCollege of Materials Science and Engineering, Chongqing University, Chongqing, 400044, PR China; National Engineering Research Center for Magnesium Alloys, Chongqing University, Chongqing, 400044, PR China; Corresponding author.The alloys used in lightweight equipment such as magnesium (Mg) alloys are not only required the considerable strength but also the good stiffness, i.e., the Young’s modulus (E) is relatively high. Herein, the first-principle density functional theory is adopted to efficiently and economically explore the thermodynamic, mechanical, and electronic properties of Mg-aluminum (Al)-silicon (Si) ternary compounds. The current calculated results show that the Mg–Al–Si ternary compounds are dynamically stable. In addition, the calculated cohesive energies of these compounds are negative, indicating that they are thermodynamically stable. Moreover, the calculated bulk modulus (B) of Mg–Al–Si ternary compounds is gradually enhanced with decreasing Mg content, and Mg2Al3Si6 has the largest B with a value of 72.6 GPa, while MgAlSi has the largest shear modulus, E with values of 44.5 and 109.7 GPa, respectively, which is beneficial for increasing the stiffness of Mg alloys. Electronic density and weighted average bond length are used to probe the electronic basis of mechanical properties, and the results show that the weighted average length of Mg2Al3Si6 is tighter than other compounds, resulting in higher B.http://www.sciencedirect.com/science/article/pii/S2238785422009103Magnesium alloysMechanical propertiesThermodynamic propertiesElectronic structureFirst-principles calculations |
| spellingShingle | Hailian Wang Yunxuan Zhou Quan Dong Xianhua Chen Jun Tan First-principles study on the thermodynamic, electronic and mechanical properties of Mg–Al–Si ternary compounds Journal of Materials Research and Technology Magnesium alloys Mechanical properties Thermodynamic properties Electronic structure First-principles calculations |
| title | First-principles study on the thermodynamic, electronic and mechanical properties of Mg–Al–Si ternary compounds |
| title_full | First-principles study on the thermodynamic, electronic and mechanical properties of Mg–Al–Si ternary compounds |
| title_fullStr | First-principles study on the thermodynamic, electronic and mechanical properties of Mg–Al–Si ternary compounds |
| title_full_unstemmed | First-principles study on the thermodynamic, electronic and mechanical properties of Mg–Al–Si ternary compounds |
| title_short | First-principles study on the thermodynamic, electronic and mechanical properties of Mg–Al–Si ternary compounds |
| title_sort | first principles study on the thermodynamic electronic and mechanical properties of mg al si ternary compounds |
| topic | Magnesium alloys Mechanical properties Thermodynamic properties Electronic structure First-principles calculations |
| url | http://www.sciencedirect.com/science/article/pii/S2238785422009103 |
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