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- Title
The effect of point defect on mechanical properties of MoSi<sub>2</sub>.
- Authors
Sun, S. P.; Hu, Y. F.; Li, X. P.; Chen, Y.; Wang, H. J.; Yu, Y.; Jiang, Y.; Yi, D. Q.
- Abstract
The effect of point defect on mechanical properties of MoSi2 has been investigated by the first-principles. The elastic constants, mechanical modulus, hardness and thermodynamic properties of MoSi2 with four different single point defects have been calculated. By comparing with the defect-free MoSi2, it is found that the bulk modulus/shear modulus ratio (B/G) of MoSi2 with a single point defect increases slightly while the Debye temperature decreases drastically, which indicates that MoSi2 with some point defects have relatively good ductility. The calculated three-dimensional (3D) contours of elastic modulus and these projections on the (001) and (010) planes show that the directionality of Young's modulus and shear modulus is unapparent for MoSi2 with a point defect (V and Mo) but it is relatively obvious for MoSi2 with V and Si. It suggests that V and Si can strengthen the anisotropy in elasticity. The electronic properties of C11 MoSi2 with different single point defects have been studied to reveal further the influencing mechanism of point defect on mechanical properties. This work should help reveal the interrelation between intrinsic defects and service performance of MoSi2.
- Subjects
ELASTIC constants; DEBYE temperatures; MODULUS of rigidity; THERMODYNAMIC cycles; ANISOTROPY; ELASTICITY
- Publication
International Journal of Modern Physics B: Condensed Matter Physics; Statistical Physics; Applied Physics, 2017, Vol 31, Issue 16-19, p-1
- ISSN
0217-9792
- Publication type
Article
- DOI
10.1142/S0217979217440817