Carbon is an essential element for various alloys and functional materials, where needs for investigations of atomic level structures are being increased. The development of empirical interatomic potential for large-scale atomistic simulations (molecular dynamics and Monte Carlo) is also increasingly needed. In order to be able to describe multi-component systems composed of elements with various equilibrium structures, important is that the functional formalism of the empirical interatomic potential should be applicable to various structures. The 2nd nearest neighbor modified embedded atom method (2NN MEAM), a semi-empirical model for interatomic potential, can describe the physical properties of a wide range of elements and alloys with various lattice structures.[1] In the present work, a new semi-empirical interatomic potential for carbon has been developed based on the 2NN MEAM. The new potential can describe various physical properties of carbon, such as bulk property (elastic constants, structural energy difference), point defect property (vacancy/interstitial energy, vacancy migration energy) and thermal property (thermal expansion coefficient, specific heat), in good agreement with experiments or higher level calculations.
1. B. J. Lee and M. I. Baskes, Phys. Rev. B 62, 8564(2000)