Effect of Alloying Elements on the Mechanical Properties of Mo<sub>3</sub>Si
Molybdenum silicides are attractive high-temperature structural materials because of their excellent thermal stability and outstanding oxidation resistance at high temperatures. First-principles calculations were employed to investigate the effect of alloying elements (Cr, Nb, V, W, Al, Ga, and Ge)...
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MDPI AG
2021-01-01
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| Online Access: | https://www.mdpi.com/2075-4701/11/1/129 |
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| author | Wei Bi Shunping Sun Shaoyi Bei Yong Jiang |
| author_facet | Wei Bi Shunping Sun Shaoyi Bei Yong Jiang |
| author_sort | Wei Bi |
| collection | DOAJ |
| description | Molybdenum silicides are attractive high-temperature structural materials because of their excellent thermal stability and outstanding oxidation resistance at high temperatures. First-principles calculations were employed to investigate the effect of alloying elements (Cr, Nb, V, W, Al, Ga, and Ge) on the mechanical properties of Mo<sub>3</sub>Si. The structural stabilities of doped Mo<sub>3</sub>Si were calculated, showing that the Pm-3n structure was stable at the investigated low-doping concentration. The calculated elastic constants have also evaluated some essential mechanical properties of doped Mo<sub>3</sub>Si. Cr- and V-doping decreased the elastic modulus, while Al- and Nb-doping slightly increased the shear and Young’s modulus of Mo<sub>3</sub>Si. Furthermore, V-, Al- and Nb-doping decreased the B/G and Poisson ratio, suggesting that these elements could form strong covalent bonds, and decrease shear deformation and alloy ductility. Based on the three-dimensional contours and two-dimensional projection of the elastic modulus, Cr- and V-doping exhibited a significant influence on the anisotropy of the shear and Young’s modulus. According to charge density and density of states, the electronic structures of alloyed Mo<sub>3</sub>Si were further analyzed to reveal the doping effects. |
| first_indexed | 2024-03-09T05:17:27Z |
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| id | doaj.art-b92f435e0322446c8d7b73e6b419e956 |
| institution | Directory Open Access Journal |
| issn | 2075-4701 |
| language | English |
| last_indexed | 2024-03-09T05:17:27Z |
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| spelling | doaj.art-b92f435e0322446c8d7b73e6b419e9562023-12-03T12:44:35ZengMDPI AGMetals2075-47012021-01-0111112910.3390/met11010129Effect of Alloying Elements on the Mechanical Properties of Mo<sub>3</sub>SiWei Bi0Shunping Sun1Shaoyi Bei2Yong Jiang3School of Mechanical Engineering, Jiangsu University of Technology, Changzhou 213001, ChinaSchool of Materials Engineering, Jiangsu University of Technology, Changzhou 213001, ChinaSchool of Mechanical Engineering, Jiangsu University of Technology, Changzhou 213001, ChinaSchool of Materials Science and Engineering, Central South University, Changsha 410083, ChinaMolybdenum silicides are attractive high-temperature structural materials because of their excellent thermal stability and outstanding oxidation resistance at high temperatures. First-principles calculations were employed to investigate the effect of alloying elements (Cr, Nb, V, W, Al, Ga, and Ge) on the mechanical properties of Mo<sub>3</sub>Si. The structural stabilities of doped Mo<sub>3</sub>Si were calculated, showing that the Pm-3n structure was stable at the investigated low-doping concentration. The calculated elastic constants have also evaluated some essential mechanical properties of doped Mo<sub>3</sub>Si. Cr- and V-doping decreased the elastic modulus, while Al- and Nb-doping slightly increased the shear and Young’s modulus of Mo<sub>3</sub>Si. Furthermore, V-, Al- and Nb-doping decreased the B/G and Poisson ratio, suggesting that these elements could form strong covalent bonds, and decrease shear deformation and alloy ductility. Based on the three-dimensional contours and two-dimensional projection of the elastic modulus, Cr- and V-doping exhibited a significant influence on the anisotropy of the shear and Young’s modulus. According to charge density and density of states, the electronic structures of alloyed Mo<sub>3</sub>Si were further analyzed to reveal the doping effects.https://www.mdpi.com/2075-4701/11/1/129Mo<sub>3</sub>Sielastic modulusalloying elementsfirst principles |
| spellingShingle | Wei Bi Shunping Sun Shaoyi Bei Yong Jiang Effect of Alloying Elements on the Mechanical Properties of Mo<sub>3</sub>Si Metals Mo<sub>3</sub>Si elastic modulus alloying elements first principles |
| title | Effect of Alloying Elements on the Mechanical Properties of Mo<sub>3</sub>Si |
| title_full | Effect of Alloying Elements on the Mechanical Properties of Mo<sub>3</sub>Si |
| title_fullStr | Effect of Alloying Elements on the Mechanical Properties of Mo<sub>3</sub>Si |
| title_full_unstemmed | Effect of Alloying Elements on the Mechanical Properties of Mo<sub>3</sub>Si |
| title_short | Effect of Alloying Elements on the Mechanical Properties of Mo<sub>3</sub>Si |
| title_sort | effect of alloying elements on the mechanical properties of mo sub 3 sub si |
| topic | Mo<sub>3</sub>Si elastic modulus alloying elements first principles |
| url | https://www.mdpi.com/2075-4701/11/1/129 |
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