Mechanical and dynamical behaviors of ZrSi and ZrSi{sub 2} bulk metallic glasses: A molecular dynamics study
- Department of Mechanical and Electro-Mechanical Engineering, National Sun Yat-sen University, Kaohsiung 804, Taiwan (China)
The mechanical and dynamical properties of ZrSi and ZrSi{sub 2} bulk metallic glasses (BMGs) have been investigated by molecular dynamics simulation. The Honeycutt-Anderson (HA) index analysis indicates that the major indexes in ZrSi and ZrSi{sub 2} bulk metallic glasses are 1551, 1541, and 1431, which refers to the liquid structure. For uniaxial tension, the results show that the ZrSi and ZrSi{sub 2} BMGs are more ductile than their crystal counterparts. The evolution of the distribution of atomic local shear strain clearly shows the initialization of shear transformation zones (STZs), the extension of STZs, and the formation of shear bands along a direction 45° from the tensile direction when the tensile strain gradually increases. The self-diffusion coefficients of ZrSi and ZrSi{sub 2} BMGs at temperatures near their melting points were calculated by the Einstein equation according to the slopes of the MSD profiles at the long-time limit. Because the HA fraction summation of icosahedral-like structures of ZrSi BMG is higher than that of ZrSi{sub 2} BMG, and these local structures are more dense, the self-diffusion coefficients of the total, Zr, and Si atoms of ZrSi{sub 2} BMG are larger than those of ZrSi BMG. This can be attributed to the cage effect, where a denser local structure has a higher possibility of atoms jumping back to form a backflow and then suppress atomic diffusivity. For ZrSi{sub 2} BMG, the self-diffusion coefficient of Si increases with temperature more significantly than does that of Zr, because more open packing rhombohedra structures are formed by the Si-Si pair.
- OSTI ID:
- 22399268
- Journal Information:
- Journal of Applied Physics, Vol. 117, Issue 10; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-8979
- Country of Publication:
- United States
- Language:
- English
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