Theoretical study of methyl-ammonium lead iodide perovskite’s response under tensile/compressive loads

The European Physical Journal B(2018)

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摘要
In the present work, we will utilize all atom-molecular dynamics simulations to study mechanical behavior of methyl-ammonium lead iodide (MAPbI 3 ) perovskites when subjected to mechanical loads. Uniaxial tension and compression tests in X , Y and Z directions are simulated at ambient conditions. Plotting variations of stress components with the applied strain, the yield and ultimate strengths of MAPbI 3 perovskite are obtained where Poisson’s ratios in all directions are computed directly from these simulations. Introducing a straightforward approach, all the stiffness matrix’s elements are computed. It is shown that compressive strength of MAPbI 3 perovskite is much higher than its tensile counterpart which represents tension–compression asymmetry in MAPbI 3 perovskites. Moreover, Mohr–Coulomb failure criterion is employed to describe failure of MAPbI 3 perovskites. To validate applicability of Coulomb–Mohr criterion in describing failure of MAPbI 3 perovskite, it is simulated under a different loading scenario which then failure is evaluated using Coulomb–Mohr criterion.
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Computational Methods
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