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Journal of Applied Sciences and Environmental Management
World Bank assisted National Agricultural Research Project (NARP) - University of Port Harcourt
ISSN: 1119-8362
Vol. 22, No. 9, 2018, pp. 1531-1537
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Bioline Code: ja18255
Full paper language: English
Document type: Research Article
Document available free of charge
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Journal of Applied Sciences and Environmental Management, Vol. 22, No. 9, 2018, pp. 1531-1537
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Molecular dynamics of liquid Zirconia: Effect of Pressure
NENUWE, ON & AZI, OJ
Abstract
This paper carefully examined the influence of pressure within the range of (0 – 20) GPa on the self-diffusion
coefficients of zirconium and oxygen in cubic zirconia by a molecular dynamics (MD) simulations at a temperature
of 3000 K using 96 -1500 particles. Data obtained showed that, at 96 particles the self-diffusion coefficients decreased from
1.60 x 10-4 (Å2/ps) to 0.76 x 10-4 (Å2/ps) between 0.0 GPa and 20.0 GPa. As the pressure is increased, the self-diffusion
coefficient for zirconium and oxygen atoms decreases. Particularly, in the region of high pressure, the decrease in self-diffusion
coefficient for oxygen is nonlinear. This might be as a result of instability associated with large systems where one
oxygen atom moves over the maximum potential of another oxygen atom. This is consistent with previous MD studies for
oxygen in liquid SiO2. The pair correlation function was found to increase with pressure. These thermo physical properties
find practical applications in the electro ceramic industry.
Keywords
molecular dynamics; self-diffusion coefficient; liquid zirconia; pair correlation
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© Copyright 2018 - Nenuwe and Azi
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