Physics – Condensed Matter – Materials Science
Scientific paper
2012-02-14
Physics
Condensed Matter
Materials Science
11 pages, 10 figures
Scientific paper
Structural, elastic and thermal properties of cementite (Fe3C) were studied using a newly developed Modified Embedded Atom Method (MEAM) potential for the iron-carbon (Fe-C) alloy system. Previously developed Fe and C single element potentials were used to develop the Fe-C alloy MEAM potential, using a statistically-based optimization scheme to reproduce the heats of formation of element pairs in L12, B1, and cementite structures, as well as the interstitial energies of C in bcc Fe. The stability of cementite was investigated by molecular dynamics simulations at high temperatures. The nine single crystal elastic constants for cementite were obtained by computing total energies for strained cells. Polycrystalline elastic moduli for cementite were calculated from the single crystal elastic constants of cementite. Surface formation energies of (001), (010), and (100) surfaces of cementite were also calculated. The melting temperature and variation of specific heat and volume with respect to temperature were investigated by performing a two-phase (solid/liquid) simulation of cementite. The predictions of the potential are in good agreement with first principles calculations and experiments.
Baskes Michael I.
Horstemeyer Mark F.
Houze Jeff
Kim Seong-Gon
Kim Sungho
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