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Molecular dynamics simulations, molten diffusion

Sarou-Kanian, V., Rollet, A.-L., Salanne, M. et al. (2009) Diffusion coefficients and local structure in basic molten fluorides in situ NMR measurements and molecular dynamics simulations. Phys. Chem. Chem. Phys, 11, 11501. [Pg.162]

Figure 2. Plot of the self- Figure 2. Plot of the self-<liffusion constant D of silicon atoms (Si) and oxygen atoms (O) in molten SiC j as a function of inverse temperature. The symbols in the upper left part are the results from molecular dynamics simulations and the data in the lower right part stems from experiments [SO, SI]. The thin straight lines show simple Arrhenius behavior (D exp(— a/( B ))) with various choices of the activation energy En, as indicated in the figure. The vertical broken lines indicate the experimental glass transition temperature, Tg = 14S0 K, as well as values for Tg that one obtains if one extrapolates the data from the simulations to low temperatures and then estimates Tg from the experimental value of the O diffusion constant Dq(T = Tg ) = 10 cm /sec 7 = 1381 K) or the Si diffusion constant, respectively (Dsi( = Tg ) = 5.10 cm /sec Tg = 1303 K). From Horbach andKob[13],...
See other pages where Molecular dynamics simulations, molten diffusion is mentioned: [Pg.197]    [Pg.184]    [Pg.235]    [Pg.214]    [Pg.79]    [Pg.40]   
See also in sourсe #XX -- [ Pg.165 , Pg.166 ]



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