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Structural, elastic and thermal properties of cementite (Fe$_3$C) werestudied using a Modified Embedded Atom Method (MEAM) potential for iron-carbon(Fe-C) alloys. Previously developed Fe and C single element potentials wereused to develop an Fe-C alloy MEAM potential, using a statistically-basedoptimization scheme to reproduce structural and elastic properties ofcementite, the interstitial energies of C in bcc Fe as well as heat offormation of Fe-C alloys in L$_{12}$ and B$_1$ structures. The stability ofcementite was investigated by molecular dynamics simulations at hightemperatures. The nine single crystal elastic constants for cementite wereobtained by computing total energies for strained cells. Polycrystallineelastic moduli for cementite were calculated from the single crystal elasticconstants of cementite. The formation energies of (001), (010), and (100)surfaces of cementite were also calculated. The melting temperature and thevariation of specific heat and volume with respect to temperature wereinvestigated by performing a two-phase (solid/liquid) molecular dynamicssimulation of cementite. The predictions of the potential are in good agreementwith first-principles calculations and experiments.

Structural, elastic and thermal properties of cementite (Fe$_3$C) calculated using Modified Embedded Atom Method