Abstract
We have calculated the PVT data of MoN nanoclusters in the temperature range from 300 to 1300K and the pressure range from 0.0001 to 10GPa using the MD simulations. We have then fitted the simulated results to an accurate extended equation of state (EoS) which is functions of density, temperature, and the nanocluster size. Some features of the EoS criteria, such as the bulk modulus and the isobaric thermal expansion for Mo nanoclusters have been also calculated in good agreement with the theoretical and experimental results.We have also calculated the melting points of the (Mo)N nanoclusters at different exerted pressures in good agreement with the previous MD results. Our investigations showed that the enthalpy change of melting (ΔHm) decreases as the external pressure increases. It is also shown that the ΔHm increases as the nanocluster size increases. For the first time, using Clausius–Clapeyron equation, the volume change of melting (ΔVm) for the different nanoclusters has been calculated. Our results showed that the ΔVm decreases with increasing the external pressure. It is also shown that the ΔVm for the smaller cluster is greater than the bigger cluster.
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