Molecular dynamics study of size and cooling rate effects on physical properties of Niobium nanoclusters

S Abdeslam and T Chihi, CHINESE JOURNAL OF PHYSICS, 56, 2710-2717 (2018).

DOI: 10.1016/j.cjph.2018.11.002

Using Molecular Dynamics (MD) Simulations, based on the embedded atomic method (EAM), we have investigated the effect of cooling rate and nanocluster size on thermophysics properties of supercooled liquid niobium. Simulations of Nb nanoclusters with sizes 125, 343, 1000, 1728 and 2744 nm(3) have been carried out at various cooling rates. Thermophysical properties of Nb system, during quenching process, have been quantifying in terms of radial distribution function, thermal capacity and self-diffusion coefficients. Simulations results show that the crystallization of supercooled liquid Nb occurred at a critical cooling rate of about 7 x 10(12 )K/s for all nanocluster sizes. Moreover, our results show that for Nb nanocluster sizes equal or higher than 1000 nm(3), the transition temperature increases as the cooling rate decreases. Finally, it is found that the pre-exponential factor and activation energy for self-diffusion in niobium are in good agreement with previous work.

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