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First-principles prediction of low shear-strain resistance of : A metal borocarbide containing short linear units
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10.1063/1.2220549
/content/aip/journal/apl/89/2/10.1063/1.2220549
http://aip.metastore.ingenta.com/content/aip/journal/apl/89/2/10.1063/1.2220549

Figures

Image of FIG. 1.
FIG. 1.

(Color online) Crystal structures of (a) and (b) . The bipyramids are highlighted in the unit cells.

Image of FIG. 2.
FIG. 2.

(Color online) Lattice configuration of after internal freedom relaxation occurred. The atoms are projected to a plane.

Image of FIG. 3.
FIG. 3.

(Color online) Differential valence electron densities of slices in the atomic plane of (a) unstrained and (b) under 0.1 shear strain. Solid and dashed contour lines represent accumulation and depletion of electron density, respectively, according to the atomic electron density.

Tables

Generic image for table
Table I.

Computed second order elastic coefficients (in GPa) of and .

Generic image for table
Table II.

Computed bulk modulus , shear modulus , anisotropic Young’s moduli , and Poisson’s ratio of and .

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/content/aip/journal/apl/89/2/10.1063/1.2220549
2006-07-13
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: First-principles prediction of low shear-strain resistance of Al3BC3: A metal borocarbide containing short linear BC2 units
http://aip.metastore.ingenta.com/content/aip/journal/apl/89/2/10.1063/1.2220549
10.1063/1.2220549
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