KCaF_3结构相变的分子动力学模拟
Molecular Dynamics Simulation of Structure Phase Transitions in KCaF 3
Abstract
基于无调节参数的gOrdOn-kIM势和一种检测离子运动的新技术，以kCAf3的分子动力学模拟结果为例，对钙钛矿AbX3的离子分子固体的结构相变作了探讨.包括对阱势、折叠结构、能垒、超离子态、稳定性骨架和离子分子集团bX6的“尺寸”和“形状”.以期对离子分子固体的结构相变有一个基本了解. Based on parameter Free interionic potentials of the Gordon Kim modiFied electron gas Formalism extended to molecular ions, the structure phase transitions in ionic molecular solids of the perovskites ABX 3 are discussed, which take the results of molecular dynamics simulations of KCaF 3 as an example.Those include “double well” potential, “puckered” structure, energy barrier, superionicity, stable Frame and “sizes” and “shapes” of ionic molecular group BX 6.