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Using first-principles calculations within the generalized gradientapproximation, we predicted the lattice parameters, elastic constants,vibrational properties, and electronic structure of cementite (Fe3C). Its ninesingle-crystal elastic constants were obtained by computing total energies orstresses as a function of applied strain. Furthermore, six of them weredetermined from the initial slopes of the calculated longitudinal andtransverse acoustic phonon branches along the [100], [010] and [001]directions. The three methods agree well with each other, the calculatedpolycrystalline elastic moduli are also in good overall agreement withexperiments. Our calculations indicate that Fe3C is mechanically stable. Theexperimentally observed high elastic anisotropy of Fe3C is also confirmed byour study. Based on electronic density of states and charge densitydistribution, the chemical bonding in Fe3C was analyzed and was found toexhibit a complex mixture of metallic, covalent, and ionic characters.

Structural, elastic and electronic properties of Fe3C from first-principles