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First-principles study of structural, elastic, and electronic properties of chromium carbides
USD
10.1063/1.2838345
By Chao Jiang1,a)
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Affiliations:
1 Structure/Property Relations Group (MST-8), Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA
a) Author to whom correspondence should be addressed. Electronic mail: chao@lanl.gov.
Appl. Phys. Lett. 92, 041909 (2008)
/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

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.

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

Table I.

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

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.

/content/aip/journal/apl/92/4/10.1063/1.2838345
2008-01-30
2014-04-20

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