MD simulation-based study on the melting and thermal expansion behaviors of nanoparticles under heat load

Molecular dynamics simulations have been performed to determine the melting point and thermal expansion coefficient of nanoparticles under a constant heat intake rate. The melting points of Cu and Al nanoparticles are estimated to be much less compared to those of the bulk materials and are found to decrease with decrease in particle size. The coefficient of thermal expansion of Cu nanoparticles evaluated on the basis of present simulations is found to be more than that of the bulk Cu and it increases with decrease in particle size or increase in temperature. The estimated results have been compared with the data available in literatures for bulk materials and have indicated the dominant role of surface in influencing both the melting point and thermal expansion coefficient of nanoparticles. (C) 2015 Elsevier B.V. All rights reserved.