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

  title={Structural, elastic and electronic properties of Fe3C from first-principles},
  author={Chao Jiang and S. G. Srinivasan and Alfredo Caro and Stuart Andrew Maloy},
  journal={arXiv: Materials Science},
Using first-principles calculations within the generalized gradient approximation, we predicted the lattice parameters, elastic constants, vibrational properties, and electronic structure of cementite (Fe3C). Its nine single-crystal elastic constants were obtained by computing total energies or stresses as a function of applied strain. Furthermore, six of them were determined from the initial slopes of the calculated longitudinal and transverse acoustic phonon branches along the [100], [010… 

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