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Effect of N distribution on elastic and electronic properties of hexagonal ε-Fe6N x by first-principles calculations.
- Source :
-
Journal of Magnetism & Magnetic Materials . Mar2014, Vol. 354, p200-204. 5p. - Publication Year :
- 2014
-
Abstract
- Abstract: In this paper, the effect of N distribution on the elastic and electronic properties of hexagonal ε-Fe6N x (x=1, 2, and 3) phases is studied by first-principles calculations. The calculated formation energies of ε-Fe6N x phases decrease with the increasing distance between the N atoms, which demonstrates that the interaction between the interstitial N atoms is of repulsive nature. The theoretical elastic constants, bulk modulus (B), shear modulus (G), ratios of B to G, Young's modulus (E), Poisson's ratios (v) of ε-Fe6N x phases are obtained, which are important parameters for the crystal materials and surface coatings. The more stable interstitial conifiguration enables the ε-Fe6N x phases to possess higher B, G and E. Densities of states are given for all the configurations of ε-Fe6N x phases to discuss the origins of the variations of energetic stability and elastic properties. [Copyright &y& Elsevier]
Details
- Language :
- English
- ISSN :
- 03048853
- Volume :
- 354
- Database :
- Academic Search Index
- Journal :
- Journal of Magnetism & Magnetic Materials
- Publication Type :
- Academic Journal
- Accession number :
- 93424969
- Full Text :
- https://doi.org/10.1016/j.jmmm.2013.11.002