Simulation of Diffusion Mechanism and Dynamics in Alumina Liquid under Pressure
Diffusion mechanism and dynamics in Al2O3 liquidhave been studied via molecular dynamics simulation. Six models with different density and at temperature of 3000 K have been used to study the atomistic mechanism governing the process of the bond-breaking and bond-reformation (the transition AlOx®AlO...
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| Main Authors: | , |
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| 格式: | Article |
| 語言: | English |
| 出版: |
H. : ĐHQGHN
2017
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| 主題: | |
| 在線閱讀: | http://repository.vnu.edu.vn/handle/VNU_123/56240 |
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| 總結: | Diffusion mechanism and dynamics in Al2O3 liquidhave been studied via molecular dynamics simulation. Six models with different density and at temperature of 3000 K have been used to study the atomistic mechanism governing the process of the bond-breaking and bond-reformation (the transition AlOx®AlOx+1 and AlOx®AlOx-1). Calculation shows that the diffusion of particle Al is realized via the transition AlOx®AlOx±1 and the rate of transition AlOx®AlOx±1 monotonously increases with pressure. When applying pressure to liquid the diffusion mechanism changes from strong localization of transitions SiOx®SiOx±1 in the sample at ambient pressure to uniform distribution transitions SiOx®SiOx±1 in high-pressure sample. Furthermore, we find two distinguish regions with quite different coordination environment where the rate of transitions SiOx®SiOx±1 strongly differs from each other. The result obtained clearly evidences the spatially heterogeneous dynamics in the liquid. |
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