The effects of film thickness and surface orientation on melting behaviors of copper nanofilms were investigated by molecular dynamics simulations. A stepwise heating scheme was adopted to make sure that the nanofilms reached thermal equilibrium before further temperature increase. Melting of the nanofilms was monitored by examining the equilibrium potential energy, radial distribution function, and mean square displacement of the simulated nanofilms. From the simulation, the melting was observed to occur at a specific temperature within 1 K error, unlike the progressive melting process reported in the literature. The melted temperature and the latent heat of fusion of the nanofilms were found to increase with film thickness and approach the bulk value. The nanofilms with (111) surface have the highest melted temperature and the largest latent heat of fusion as compared to the ones with (001) and (011) surfaces, which could be explained by the lowest surface energy of (111) surface.
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The authors gratefully acknowledge the support provided to this research by the National Science Council of the Republic of China under Project Grant Nos. NSC 100-2221-E-006-060 and NSC 99-2923-E-006-006-MY3. The authors are also grateful to the Taiwan National Center of High-Performance Computing for providing computer time and facilities.
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Liao, ML., Chang, IL. & Chang, FR. Influence of film thickness and surface orientation on melting behaviors of copper nanofilms. Journal of Materials Research 29, 535–541 (2014). https://doi.org/10.1557/jmr.2014.13