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Thermodynamic and mechanical properties of crystalline CoSb3: A molecular dynamics simulation study
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10.1063/1.3598116
/content/aip/journal/jap/109/12/10.1063/1.3598116
http://aip.metastore.ingenta.com/content/aip/journal/jap/109/12/10.1063/1.3598116

Figures

Image of FIG. 1.
FIG. 1.

(Color online) Crystal structure of CoSb3. The atom pairs with the strongest force-constant values are connected.

Image of FIG. 2.
FIG. 2.

Lattice constant of the CoSb3 single-crystal as a function of temperature at zero pressure.

Image of FIG. 3.
FIG. 3.

Total energy of the CoSb3 single-crystal as a function of temperature at zero pressure.

Image of FIG. 4.
FIG. 4.

(a) Thermal conductivity of the CoSb3 single-crystal as a function of the system size at room temperature. (b) Inverse of thermal conductivity as a function of the inverse of the system size. The data can be well linearly fitted by the formula exhibited in the figure. The extrapolation of the regression line to an infinite system size L z corresponds to the bulk thermal conductivity.

Image of FIG. 5.
FIG. 5.

Stress-strain curves of the CoSb3 single-crystal under the uniaxial tension at different temperatures.

Image of FIG. 6.
FIG. 6.

(Color online) Structural evolutions of the whole simulation model under the uniaxial tension at 300 K.

Image of FIG. 7.
FIG. 7.

(Color) Stress-strain curves of the CoSb3 single-crystal under the uniaxial compression at different temperatures.

Image of FIG. 8.
FIG. 8.

(Color) Atomic rearrangements of a conventional cell during the uniaxial compression process at 300 K. (a) The starting of an atomic reconstruction. (b) The proceeding of the reconstruction.

Image of FIG. 9.
FIG. 9.

Failure process of the whole simulation model under the uniaxial compression at 300 K.

Tables

Generic image for table
Table I.

Elastic constants of the CoSb3 single-crystal at different temperatures.

Generic image for table
Table II.

Young’s modulus E, Poisson’s ratio v, and ultimate strength σs of CoSb3 at different temperatures under the virtual tension.

Generic image for table
Table III.

Young’s modulus E, Poisson’s ratio v, and ultimate strength σs of the CoSb3 single-crystal at different temperatures under the virtual compression.

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/content/aip/journal/jap/109/12/10.1063/1.3598116
2011-06-21
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Thermodynamic and mechanical properties of crystalline CoSb3: A molecular dynamics simulation study
http://aip.metastore.ingenta.com/content/aip/journal/jap/109/12/10.1063/1.3598116
10.1063/1.3598116
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