Eur. Phys. J. B (2018) 91: 281
https://doi.org/10.1140/epjb/e2018-90237-y

Regular Article

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

¹ School of Mechanical Engineering, College of Engineering, University of Tehran, Tehran, Iran
² Faculty of Electrical Engineering, Khatam-ol-Anbia University, Tehran, Iran
³ Islamic Azad University, Science and Research Branch, Tehran, Iran

^a e-mail: s.momeni@ut.ac.ir

Received: 8 April 2018
Published online: 15 November 2018

Abstract

In the present work, we will utilize all atom-molecular dynamics simulations to study mechanical behavior of methyl-ammonium lead iodide (MAPbI₃) 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 MAPbI₃ 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 MAPbI₃ perovskite is much higher than its tensile counterpart which represents tension–compression asymmetry in MAPbI₃ perovskites. Moreover, Mohr–Coulomb failure criterion is employed to describe failure of MAPbI₃ perovskites. To validate applicability of Coulomb–Mohr criterion in describing failure of MAPbI₃ perovskite, it is simulated under a different loading scenario which then failure is evaluated using Coulomb–Mohr criterion.