Thermodynamic and mechanical properties of crystalline CoSb 3 : A molecular dynamics simulation study
Molecular dynamics simulations have been performed to study the fundamental thermodynamic and mechanical properties of single-crystalline skutterudite CoSb 3 in the nanometric scale. The several interesting thermodynamic predictions, including linear thermal expansion coefficient, specific heat capa...
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Published in | Journal of applied physics Vol. 109; no. 12; pp. 123517 - 123517-6 |
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Main Authors | , , , |
Format | Journal Article |
Published |
American Institute of Physics
21.06.2011
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Online Access | Get full text |
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Summary: | Molecular dynamics simulations have been performed to study the fundamental thermodynamic and mechanical properties of single-crystalline skutterudite CoSb
3
in the nanometric scale. The several interesting thermodynamic predictions, including linear thermal expansion coefficient, specific heat capacity, thermal conductivity, and temperature dependence of elastic constants, show excellent agreement with data available in the literature. The classic mechanical tests of uniaxial tension and compression are performed respectively at constant temperatures. The CoSb
3
single-crystal exhibits nonlinear elastic response during the deformation process and the sustainable stress is very high, demonstrating its outstanding stability. An interesting phenomenon occurs at compression that the stress-strain curve undergoes a transition. The cause of the transition is an atomic reconstruction, which is observed and interpreted on the basis of interatomic interactions. Both of the failure patterns under tension and compression reveal brittleness of the material. The increasing of temperature would result in a linear degradation of the effective Young's modulus and ultimate strength, but its effect on Poisson's ratio is negligible. The results provide the groundwork for future studies of service behavior of the skutterudites-based thermoelectric devices. |
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ISSN: | 0021-8979 1089-7550 |
DOI: | 10.1063/1.3598116 |