A molecular dynamics study on melting point and specific heat of Ni 3Al alloy

Abstract

Using the Embedding Atom Method (EAM) for highly undercooled Ni 3Al alloy, the melting point and the specific heat were studied by a molecular dynamics simulation. The simulation of melting point was carried out by means of the sandwich method and the NVE ensemble method, and the results show a good agreement, whereas are larger than the experimental value of 1663 K. This difference is attributed to the influence of surface melting on experimental results, which causes the smaller measurements compared with the thermodynamic melting point. The simulated specific heat of Ni3Al alloy weakly and linearly increases with the increase of undercooling in the temperature range from 800 K to 2000 K. © 2007 Science in China Press.