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Structure, elastic properties and phase stability of Cr1–xAlxN

✍ Scribed by P.H. Mayrhofer; D. Music; Th. Reeswinkel; H.-G. Fuß; J.M. Schneider

Publisher
Elsevier Science
Year
2008
Tongue
English
Weight
501 KB
Volume
56
Category
Article
ISSN
1359-6454

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✦ Synopsis

The effect of composition and metal sublattice population on the phase stability, structure and elastic properties of cubic (c), hexagonal (h) and orthorhombic spin-polarized Cr 1-x Al x N was studied using ab initio calculations. Excellent correlation between ab initio and experimentally obtained lattice parameters and elastic constants was obtained. The energy of formation suggests that the cubic phase can be stabilized for x in the range 0.48-0.75, depending on the metal sublattice population. The broad range of x, which is also observed in experiments, can be understood by considering the Al distribution induced changes in the configurational contribution to the total energy.

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