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通过Mg-Fe电气石粉体在～800℃氧化/还原气氛热处理,得到电气石白度、Fe2+含量、负离子释放量、结构变化规律。氧化热反应过程中,认为O原子发生Frenkel Defect和“反Schottky Defect”并存,使得FeO→Fe2O3;还原反应过程中,O原子主要发生Schottky Defect效应,使得Fe2O3→FeO。通过模拟结构,设置极性基团[Na,Ca]/[Si-O4]6/[Fe2+,Mg-O6]3与电偶极矩-[Al,Fe3+-O6]-链,建立了电气石热释电效应微观机理模型。
The whiteness, the content of Fe2 +, the release of negative ions and the structure change of the tourmaline were obtained by heat treatment of Mg-Fe tourmaline powder at -800 ℃ in the oxidation / reduction atmosphere. In the process of oxidation reaction, it is considered that O atoms occur together with Frenkel Defect and anti-Schottky Defect so that FeO → Fe2O3. During the reduction reaction, Schottky Defect effect mainly occurs on O atoms to make Fe2O3 → FeO. Through the simulation of the structure, set the polar groups [Na, Ca] / [Si-O4] 6 / [Fe2 +, Mg-O6] 3 and electric dipole moment - [Al, Fe3 + -O6] Micro-mechanism model of pyroelectric effect.