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First Principles Study of Crystallographic Structure and Elastic Properties of Chromium Nitride

Journal:
AIP Conference Proceedings


Issue Date:
2010


Abstract(summary):

Chromium nitride (CrN) has extreme hardness and corrosion resistance. That is why it is used as thin surface coatings on different details. For the characterization of the properties of the deposited films the elastic constants of the CrN are required. At room temperature CrN is paramagnetic and crystallizes in face cantered cubic crystal structure of NaCl type, however below the Neel temperature the structure undergoes orthorhombic distortion and becomes antiferromagnet with fourth type of magnetic ordering. The first principles calculations, based on density functional theory with ultra-soft pseudo potentials were performed to investigate the crystallographic structure and elastic properties of chromium nitride. Simulations were performed using generalized gradient approximation exchange-correlation functional. Assumed were non-magnetic, ferromagnetic and antiferromagnetic AFM1 [110] and AFM2 [110] orderings. For the nonmagnetic and ferromagnetic cases the crystallographic structure of CrN remains cubic. For the experimentally observed AFM [110] structure orthorhombic distortion is evident, while for the AFM1 [110] there is a tendency for a small tetragonal distortion of the cubic structure. The calculated crystal and magnetic structures, lattice parameters, atomic positions and elastic constants were compared with the available experimental and theoretical results. The most stable structure is the experimentally observed at low temperatures AFM2 [110], however the results for the elastic constants of AFM1 [110] are the most suitable for the high temperature structure.


Page:
1149---11541154


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