A first‐principles‐based effective Hamiltonian is developed and employed to investigate finite‐temperature structural properties of a prototype of perovskite halides, that is CsPbI3. Such simulations, when using first‐principles‐extracted coefficients, successfully reproduce the existence of an orthorhombic Pnma state and its iodine octahedral tilting angles around room temperature. However, they also yield a direct transformation from Pnma to cubic upon heating, unlike measurements that reported the occurrence of an intermediate long‐range‐tilted tetragonal P4/mbm phase in‐between the orthorhombic and cubic phases. Such disagreement, which may cast some doubts about the extent to which first‐principle methods can be trusted to mimic hybrid perovskites, can be resolved by “only” changing one short‐range tilting parameter in the whole set of effective Hamiltonian coefficients. In such a case, some reasonable values of this specific parameter result in the predictions that i) the intermediate P4/mbm state originates from fluctuations over many different tilted states; and ii) the cubic phase is highly locally distorted and develops strong transverse antiphase correlation between first‐nearest neighbor iodine octahedral tiltings, before undergoing a phase transition to P4/mbm under cooling. 相似文献
This research presents bending responses of FG-GPLRC plates based upon higher order shear deformation theory (HSDT) for various sets of boundary conditions. The rule of the mixture and modified Halpin–Tsai model are engaged to provide the effective material constant of the composite layers. By employing Hamilton’s principle, the governing equations of the structure are derived and solved with the aid of the differential quadrature method (DQM). Afterward, a parametric study is done to present the effects of three kinds of FG patterns, weight fraction of the GPLs, radius ratio, and thickness to inner radius ratio on the bending characteristics of the FG-GPLRC disk. Numerical results reveal that in the initial value of the \(Zt/h\), using more GPLs for reinforcing the structure provides an increase in the normal stresses but this matter is inverse for the higher value of the \(Zt/h\). The results show that considering the smaller radius ratio is a reason for boosting the shear stresses of the structure for each \(Zt/h\). Another consequence is that for the negative value of \(Zt/h\), it is true that by increasing \(h/{R}_{i}\) , the normal stresses increases but if there is positive value for \(Zt/h\), the radial and circumferential stresses fall down by having an increase in the \(h/{R}_{i}\).