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Low compressible noble metal carbides with rocksalt structure: Ab initio total energy calculations of the elastic stability
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10.1063/1.2335571
/content/aip/journal/apl/89/7/10.1063/1.2335571
http://aip.metastore.ingenta.com/content/aip/journal/apl/89/7/10.1063/1.2335571

Figures

Image of FIG. 1.
FIG. 1.

Calculated pressure-volume data (average LDA and GGA results) of PtC with RS and ZB structures and with pyrite structure and experimental data. Dashed curves are the third-order Birch-Murnaghan equation fit with and (4.7, 4.6 5.3) for the RS (ZB, pyrite, exp.)

Image of FIG. 2.
FIG. 2.

Partial DOS of (a) RuC, (b) PdC, (c) AgC, and (d) PtC with rocksalt structure.

Tables

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Table I.

Calculated equilibrium lattice parameters (Å), elastic constants (GPa), bulk modulus (GPa), tetragonal shear modulus (GPa), polycrystalline shear modulus (GPa), Young’s modulus (GPa), and Poisson’s ratio of four mechanically stable noble metal carbides.

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/content/aip/journal/apl/89/7/10.1063/1.2335571
2006-08-17
2014-04-21
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Low compressible noble metal carbides with rocksalt structure: Ab initio total energy calculations of the elastic stability
http://aip.metastore.ingenta.com/content/aip/journal/apl/89/7/10.1063/1.2335571
10.1063/1.2335571
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