2021/12/10 by Bita Farhadi, Fatemeh Zabihi, Shengyuan Yang +2 · 18 citations
Chemistry · Engineering · Materials Science · Mathematics · #Algorithm #Bulk modulus #Chemistry #Composite material #Computation #Computational chemistry #Computer science #Crystallography #Doping #Lattice (music) #Massively parallel #Materials science #Mathematics #Modulus #Molecular dynamics #Optoelectronics #Parallel computing #Perovskite (structure) #Perovskite Materials and Applications #Physics #Poisson distribution #Poisson's ratio #Solid-state spectroscopy and crystallography #Thermal Expansion and Ionic Conductivity #Thermal stability #Thermodynamics #Young's modulus
paper · doi:10.1080/00268976.2021.2013555
published in Molecular Physics 120(6) (Taylor & Francis)
openalex publication_date 2021/12/10 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/29
This theoretical study looks into the mechanical and thermal behaviour of CH3NH3SnIxBr3-x:PCBM. Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) and Packmol software and Molecular Dynamic Methods are applied for simulation and computation. The stress–strain profile, Young’s modulus, and the density of the lattice are studied by inserting a load in different directions. Poisson’s ratio for the PCBM doped CH3NH3SnIxBr3-x was calculated via coding by Packmol software. In detail, a certain load was clamped onto the CH3NH3SnIxBr3-x: PCBM lattice. Then the elongation was indicated in different directions (X, Y, Z), and the stress–strain curve and Young’s modulus were obtained. Lastly, the mechanical behaviour of CH3NH3SnIxBr3-x: PCBM were studied basing on three different lattice orientations, and the assumption of bearing a specific tension at three different temperatures taken. The calculated Young’s modulus and Poisson’s ratio were very close to the experimental data previously reported, and this proved the high accuracy of this simulation work. This theoretical study therefore, profoundly addresses the current demands on extending the lifetime of perovskite and perovskite issuing devices.