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Intrinsic mechanical behavior of mgagsb thermoelectric material:An ab initio study

Journal of Materiomics 2020年第1期6卷 24-32页

作者： Guodong Li Qi An Umut Aydemir Sergey I.Morozov Bo Duan Pengcheng Zhai Qingjie Zhang William A.Goddard Ⅲ Hubei Key Laboratory of Theory and Application of Advanced materials Mechanics School of ScienceWuhan University of TechnologyWuhan430070China State Key Laboratory of Advanced Technology for materials Synthesis and Processing Wuhan University of TechnologyWuhan430070China Department of Chemical and materials Engineering University of Nevada RenoRenoNV89557USA Department of Chemistry Koc UniversitySariyerIstanbul34450Turkey Boron and Advanced materials Research Center Koc UniversitySariyerIstanbul34450Turkey Department of Computer Simulation and Nanotechnology South Ural State UniversityChelyabinsk454080Russia materials and Process Simulation Center California Institute of TechnologyPasadenaCA91125USA

α-mgagsb based thermoelectric(TE)device attracts much attention for its commercial application because it shows an extremely high conversion efficiency of ~8.5% under a temperature difference of 225 ***,the mechanical behavior of α-mgagsb is another serious consideration for its engineering ***,we apply density functional theory(DFT)simulations to examine the intrinsic mechanical properties of all three mgagsb phases,including elastic properties,shear-stress-shear-strain relationships,deformation and failure mechanism under ideal shear and biaxial shear *** find that the ideal shear strength of α-mgagsb is 3.25 GPa along the most plausible(100)slip *** strength is higher than that of β-mgagsb(0.80 GPa)and lower than that of γ-mgagsb(3.43 GPa).The failure of α-mgagsb arises from the stretching and breakage of MgeSb bond α-mgagsb under pure shear load,while it arises from the softening of MgeAg bond and the breakage of AgeSb bond under biaxial shear *** suggests that the deformation mechanism changes significantly under different loading conditions.

关键词： mgagsb thermoelectric materials Density functional theory Ideal strength Deformation mechanism

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