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First-principles study of structural, elastic, and electronic properties of chromium carbides
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10.1063/1.2838345
/content/aip/journal/apl/92/4/10.1063/1.2838345
http://aip.metastore.ingenta.com/content/aip/journal/apl/92/4/10.1063/1.2838345

Figures

Image of FIG. 1.
FIG. 1.

First-principles calculated formation energies of chromium carbides in various crystal structures. The solid line denotes the ground state convex hull. Antiferromagnetic bcc Cr and hexagonal graphite are used as reference states for the pure elements.

Image of FIG. 2.
FIG. 2.

Site and angular momentum projected electronic density of states of (a) , (b) orthorhombic , (c) hexagonal , (d) , (e) , and (f) WC-type . The vertical line denotes the Fermi level.

Tables

Generic image for table
Table I.

First-principles optimized and experimentally measured structural properties of , , , , and CrC compounds.

Generic image for table
Table II.

Single-crystal elastic constants (in GPa) of , , , , and CrC compounds from first-principles calculations within the GGA. Isotropic polycrystalline elastic moduli estimated by the Voigt-Reuss-Hill approximation, EOS fitted bulk moduli , and the Debye temperature (K) are also shown.

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/content/aip/journal/apl/92/4/10.1063/1.2838345
2008-01-30
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: First-principles study of structural, elastic, and electronic properties of chromium carbides
http://aip.metastore.ingenta.com/content/aip/journal/apl/92/4/10.1063/1.2838345
10.1063/1.2838345
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