Enhanced Interatomic Potential for Skutterudite CoSb3 in Molecular Dynamics Simulations

Yang, Xuqiu; Zhou, An; Liu, Lisheng; Zhang, Qingjie; Zhai, Pengcheng

doi:10.1007/s11664-010-1203-7

Cited by 16 publications

(7 citation statements)

References 11 publications

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“…This force field has been used to examine the tensile and compressive deformation of CoSb 3 [23,28], validating its accuracy at large strain conditions. NPT and NVT ensembles are applied in the simulations using the Nose-Hoover thermostat (damping constant 100 fs) and barostat (damping constant 2000 fs) to adjust temperatures and pressures.…”

Section: Methodsmentioning

confidence: 88%

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Atomistic explanation of brittle failure of thermoelectric skutterudite CoSb3

Goddard

et al. 2016

Acta Materialia

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CoSb 3 based skutterudite thermoelectric material has superior thermoelectric properties, but the low fracture toughness prevents its widespread commercial application. To determine the origin of its brittle failure, we examined the response of shear deformation in CoSb 3 along the most plausible slip system (010)/<100>, using largescale molecular dynamics simulations. We find that the brittle failure of CoSb 3 arises from the formation of shear bands due to the destruction of Sb4-rings and the slippage of Co-octahedraes. This leads to the breakage of Co-octahedraes and cavitation, resulting in the crack opening and mechanical failure.

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Section: Methodsmentioning

confidence: 88%

“…All molecular dynamics (MD) simulations were performed using LAMMPS opensource software [26][27]. The force field of CoSb 3 is chosen from Yang's Morse bond interaction and angle interactions which gives good description on elastic properties [28].…”

Section: Methodsmentioning

confidence: 99%

Atomistic explanation of brittle failure of thermoelectric skutterudite CoSb3

Goddard

et al. 2016

Acta Materialia

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“…The validation and the feasibility of adopted interatomic potential are verified in Ref. 15. We believe that the interatomic potential is still available when the model changes from bulk to non-bulk (nanoporous) CoSb 3 .…”

Section: Simulation Methods and Setupmentioning

confidence: 74%

“…The chosen interatomic potential consisted of Morse and cosine-squared functions to represent the two-body and three-body interactions, respectively; a detailed description of the interatomic potential of CoSb 3 is presented in our previous study. 15 In the molecular dynamics (MD) method, the interatomic potential is of vital importance. As long as the accuracy of interatomic potential can be guaranteed, the predicted properties by theMD method are accurate.…”

Section: Simulation Methods and Setupmentioning

confidence: 99%

Influence of Nanopores on the Tensile/Compressive Mechanical Behavior of Crystalline CoSb3: A Molecular Dynamics Study

Yang

et al. 2014

Journal of Elec Materi

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Recently, many experimental studies have reported that inserting nanopores into thermoelectric materials can both remarkably reduce the thermal conductivity and significantly improve the thermoelectric performance of the target material. Research on nanoporous materials has thus been attracting much attention worldwide. However, most of the studies mainly focus on the preparation of nanoporous material and the effect of different geometrical sizes of nanopores on thermal conductivity and thermoelectric properties of the nanoporous material. In this paper, the mechanical behavior of crystalline CoSb 3 with nanopores under uniaxial tensile/compression is studied by means of the molecular dynamics method. The emphasis is on the influence of porosity, temperature and strain rate on the tensile/compressive mechanical behavior of nanoporous CoSb 3 . The simulation results show that both failure patterns under tension/compression are typical brittle fractures. The elastic modulus decreases with the growing porosity, and the porosity and the elastic modulus are inversely proportional to each other. The increase of temperature results in a linear degradation of the elastic modulus and the ultimate strength. The elastic modulus and the ultimate strength under uniaxial compression are greater than those under uniaxial tension. The present study sheds light on the future application of nanoporous CoSb 3 thermoelectric materials.

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“…The potential consists of bond-stretching and bond-angle terms as detailed in Ref. 9. The interatomic interactions were set before the simulation was started, according to the element species and interatomic separations.…”

Section: Model and Simulation Methodsmentioning

confidence: 99%

Molecular Dynamics Study of the Structural and Mechanical Properties of Skutterudite CoSb3: Surface Effect

Yang

Liu

Zhang

et al. 2010

Journal of Elec Materi

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Molecular dynamics simulations of the structural and mechanical properties of single-crystalline CoSb 3 have been carried out at room temperature. Special emphasis was given to the surface effect. Four different boundary conditions were applied to represent a wide range of surface-atom fractions. The LAM-MPS program in conjunction with a multibody potential was employed. First, free relaxation was performed to obtain the corresponding stable configurations. The atomic rearrangements and energy distributions were observed. Then, uniaxial tensile deformation was simulated at a constant strain rate. The stress-strain responses and structural evolutions were examined during the process. Comparison of simulation results between different boundary conditions was carefully made. It was found that, when the scale of the singlecrystalline CoSb 3 model becomes nanometric and the fraction of the surface atoms increases, the mechanical performance becomes substantially worse. Nonetheless, the deformation mechanism and intrinsic mechanical nature are very similar.

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Enhanced Interatomic Potential for Skutterudite CoSb3 in Molecular Dynamics Simulations

Cited by 16 publications

References 11 publications

Atomistic explanation of brittle failure of thermoelectric skutterudite CoSb3

Atomistic explanation of brittle failure of thermoelectric skutterudite CoSb3

Influence of Nanopores on the Tensile/Compressive Mechanical Behavior of Crystalline CoSb3: A Molecular Dynamics Study

Molecular Dynamics Study of the Structural and Mechanical Properties of Skutterudite CoSb3: Surface Effect

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