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 Srivilliputhur 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… Expand
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Study of elastic, structural, electronic, magnetic, and topological properties of η-Fe2C carbide under pressure
  • N. Luiggi A.
  • Materials Science
  • Journal of Physics and Chemistry of Solids
  • 2019
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