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The vacancy defects and oxygen atoms occupation effects on mechanical and electronic properties of Mo5Si3 silicides
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Jiaying Chen,Xudong Zhang,Linmei Yang,Feng Wang
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Table 3. Calculated elastic constants Cij (GPa), bulk modulus B (GPa), shear modulus G (GPa), Young’s modulus E (GPa), B/G ratio and Vickers hardness Hv (GPa) of Mo5Si3 with four different vacancies and four oxygen occupancy models.
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| Phase | C11 | C12 | C13 | C33 | C44 | C66 | B | G | E | B/G | Hv |
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| Mo5Si3 | 412.0 | 159.6 | 137.4 | 376.3 | 103.1 | 134.1 | 229.4 | 118.3 | 302.8 | 1.94 | 12.0 | | Theoa | 416 | 166 | 138 | 385 | 109 | 140 | 240 | 126 | 312 | 1.90 | 12.9 | | Mo–Va1 | 371.1 | 135.1 | 150.6 | 354.3 | 93.5 | 92.7 | 212.7 | 103.6 | 267.4 | 2.05 | 10.0 | | Mo–Va2 | 353.9 | 126.3 | 152.0 | 370.2 | 92.4 | 93.4 | 212.1 | 103.1 | 266.2 | 2.06 | 9.9 | | Si–Va1 | 331.0 | 150.3 | 128.9 | 373.5 | 107.0 | 86.1 | 215.8 | 99.5 | 258.7 | 2.17 | 8.9 | | Si–Va2 | 380.0 | 145.8 | 141.8 | 343.2 | 96.0 | 102.4 | 217.7 | 103.5 | 268.0 | 2.10 | 9.6 | | O–Mo1 | 382.4 | 145.3 | 129.8 | 344.2 | 93.1 | 117.9 | 215.1 | 107.6 | 276.7 | 2.00 | 10.7 | | O–Mo2 | 385.6 | 131.6 | 145.5 | 398.3 | 92.9 | 93.9 | 215.7 | 108.0 | 277.7 | 2.00 | 10.8 | | O–Si1 | 345.8 | 139.3 | 137.5 | 365.3 | 125.4 | 90.0 | 222.1 | 107.1 | 276.8 | 2.07 | 10.1 | | O–Si2 | 382.4 | 159.0 | 158.2 | 335.8 | 80.4 | 113.5 | 227.5 | 95.4 | 251.1 | 2.38 | 7.4 |
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