Abstract
As an intermediate-temperature thermoelectric material, CoSb3 attracts broad attention. To promote the understanding of its deformation mechanism and mechanical failure under tension, we performed molecular dynamics simulations for single-crystalline CoSb3 bulk in this work. The first step was to assess the reliability of this methodology. Since the lattice structure of CoSb3 is not isotropic, the uniaxial tension was sequentially implemented along the five typical crystal orientations ([100], [110], [210], [111], and [211]). The stress–strain responses demonstrate the nonlinear elasticity and brittleness of CoSb3, but remarkable differences in vital mechanical parameters for different tensile orientations. To trace the origin of the brittle failure, the data for the bond length variations were obtained during the tensile process of each orientation, and they show dissimilar patterns. Through careful observations of atomic snapshots, we also discovered that different tensile orientations can result in different fracture patterns of CoSb3. The intrinsic mechanical behavior of crystalline CoSb3, revealed in this work, is expected to provide useful information for the realistic application of nanostructure skutterudites.
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Y. Pei, X. Shi, A. LaLonde, H. Wang, L. Chen, and G.J. Snyder, Convergence of Electronic Bands for High Performance Bulk Thermoelectrics, Nature, 2011, 473, p 66–69
G.S. Nolas, D.T. Morelli, and T.M. Tritt, Skutterudites: A Phonon-Glass-Electron Crystal Approach to Advanced Thermoelectric Energy Conversion Applications, Annu. Rev. Mater. Sci., 1999, 29, p 89–116
Z. Liu, J. Mao, T. Liu, G. Chen, and Z. Ren, Nano-Microstructural Control of Phonon Engineering for Thermoelectric Energy Harvesting, MRS Bull., 2018, 43, p 181–186
B. Duan, J. Yang, J.R. Salvador, Y. He, B. Zhao, S. Wang, P. Wei, F.S. Ohuchi, W. Zhang, R.P. Hermann, O. Gourdon, S.X. Mao, Y. Cheng, C. Wang, J. Liu, P. Zhai, X. Tang, Q. Zhang, and J. Yang, Electronegative Guests in CoSb3, Energy Environ. Sci., 2016, 9, p 2090–2098
Y. Tang, Z.M. Gibbs, L.A. Agapito, G. Li, H.-S. Kim, M.B. Nardelli, S. Curtarolo, and G.J. Snyder, Convergence of Multi-Valley Bands as the Electronic Origin of High Thermoelectric Performance in CoSb3 Skutterudites, Nat. Mater., 2015, 14, p 1223–1228
L. Xi, Y. Qiu, S. Zheng, X. Shi, J. Yang, L. Chen, D.J. Singh, J. Yang, and W. Zhang, Complex Doping of Group 13 Elements In and Ga in Caged Skutterudite CoSb3, Acta Mater., 2015, 85, p 112–121
M.T. Barako, W. Park, A.M. Marconnet, M. Asheghi, and K.E. Goodson, Thermal Cycling, Mechanical Degradation, and the Effective Figure of Merit of a Thermoelectric Module, J. Electron. Mater., 2013, 42, p 372–381
G. Rogl and P. Rogl, Mechanical Properties of Skutterudites, Sci. Adv. Mater., 2011, 3, p 517–538
R.D. Schmidt, E.D. Case, J.E. Ni, J.S. Sakamoto, R.M. Trejo, E. Lara-Curzio, E.A. Payzant, M.J. Kirkham, and R.A. Peascoe-Meisner, The Temperature Dependence of Thermal Expansion for p-Type Ce0.9Fe3.5Co0.5Sb12 and n-Type Co0.95Pd0.05Te0.05Sb3 Skutterudite Thermoelectric Materials, Philos. Mag., 2012, 92, p 1261–1286
J. Eilertsen, M.A. Subramanian, and J.J. Kruzic, Fracture Toughness of Co4Sb12 and In0.1Co4Sb12 Thermoelectric Skutterudites Evaluated by Three Methods, J. Alloys Compd., 2013, 552, p 492–498
S. Plimpton, Fast Parallel Algorithms for Short-Range Molecular Dynamics, J. Comp. Phys., 1995, 117, p 1–19
X. Yang, P. Zhai, L. Liu, and Q. Zhang, Thermodynamic and Mechanical Properties of Crystalline CoSb3: A Molecular Dynamics Simulation Study, J. Appl. Phys., 2011, 109, p 123517(1-6)
G. Li, Q. An, W. Li, W.A. Goddard, R. Hanus, P. Zhai, Q. Zhang, and G.J. Snyder, Atomistic Explanation of Brittle Failure of Thermoelectric Skutterudite CoSb3, Acta Mater., 2016, 103, p 775–780
X. Yang, A. Zhou, L. Liu, Q. Zhang, and P. Zhai, Enhanced Interatomic Potential for Skutterudite CoSb3 in Molecular Dynamics Simulations, J. Electron. Mater., 2010, 39, p 1714–1718
B. Huang and M. Kaviany, Filler-Reduced Phonon Conductivity of Thermoelectric Skutterudites: Ab Initio Calculations and Molecular Dynamics Simulations, Acta Mater., 2010, 58, p 4516–4526
Large Scale Atomic/Molecular Massively Parallel Simulator, LAMMPS. http://lammps.sandia.gov. Accessed 1 Dec 2013
C.E. Byung, Molecular Representation of Molar Domain (Volume), Evolution Equations, and Linear Constitutive Relations for Volume Transport, J. Chem. Phys., 2008, 129, p 094502
Z. Wu, E. Zhao, H. Xiang, X. Hao, X. Liu, and J. Meng, Crystal Structures and Elastic Properties of Superhard IrN2 and IrN3 from First Principles, Phys. Rev. B, 2007, 76, p 054115
G. Li, Q. An, W. Li, W.A. Goddard, P. Zhai, Q. Zhang, and G.J. Snyder, Brittle Failure Mechanism in Thermoelectric Skutterudite CoSb3, Chem. Mater., 2015, 27, p 6329–6336
T. Schmidt, G. Kliche, and H.D. Lutz, Structure Refinement of Skutterudite-Type Cobalt Triantimonide CoSb3, Acta Cryst. Sect. C Cryst. Struct. Commun., 1987, 43, p 1678–1679
C. Recknagel, N. Reinfried, P. Hohn, W. Schnelle, H. Rosner, Y. Grin, and A. Leithe-Jasper, Application of Spark Plasma Sintering to the Fabrication of Binary and Ternary Skutterudites, Sci. Technol. Adv. Mater., 2007, 8, p 357–363
J.R. Salvador, J. Yang, X. Shi, H. Wang, A.A. Wereszczak, H. Kong, and C. Uher, Transport and Mechanical Properties of Yb Filled Skutterudites, Philos. Mag., 2009, 89, p 1517–1534
A. Stukowski, Visualization and Analysis of Atomistic Simulation Data with OVITO-the Open Visualization Tool, Model. Simul. Mater. Sci. Eng., 2010, 18, p 015012
Acknowledgments
This work was financially supported by the National Natural Science Foundation of China (No. 51972253). We acknowledge Sandia National Laboratories for distributing the open-source MD code LAMMPS.
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Tan, Y., Yang, Xq. Molecular Dynamics Simulations on the Tensile Failure of Crystalline CoSb3 Along Different Orientations. J. of Materi Eng and Perform 29, 4659–4668 (2020). https://doi.org/10.1007/s11665-020-04953-0
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DOI: https://doi.org/10.1007/s11665-020-04953-0