First principles study on the formation of yttrium nitride in cubic and hexagonal phases

@article{Soto2007FirstPS,
  title={First principles study on the formation of yttrium nitride in cubic and hexagonal phases},
  author={G. Soto and M. G. Moreno-Armenta and A. Reyes-Serrato},
  journal={Computational Materials Science},
  year={2007},
  volume={42},
  pages={8-13}
}
Abstract We have studied the formation of yttrium nitride in which the Y-atoms were arranged in two common close-packed stacking: The AB-stacking (hcp-symmetry) is the ground state of metallic yttrium; while the ABC-stacking (fcc-symmetry) is the ground state of yttrium nitride. Given the different symmetries between YN and Y, there must be a phase transition (hcp → fcc) as N is incorporated in the Y-lattice. By means of first principles calculations we have made a systematical investigation… Expand
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