晶体材料的设计与模拟

从化学反应热力学和动力学的角度出发,系统地分析和计算了一些具有代表性的功能晶体材料的生长、结构与性能.研究结果表明,晶体组成化学键的微观参量可以很好地计算、分析及预测其非线性光学倍频效应、生长特性及缺陷控制等宏观物理化学特征.因此,化学键方法与模型可以帮助我们实现光电功能晶体材料的结构设计与模拟、性能预测与模拟等晶体工程领域的研究目标.该工作可以为物理、化学、化工及材料等领域的相关研究提供很好的研究思路.

Design and Simulation of Crystal Materials

On the basis of thermodynamics and kinetics of chemical reaction system,some typical functional crystal materials such as KH2PO4,LiNbO3,ZnO were systematically studied.Our present work shows that parameters of constituent chemical bonds of crystal can be effectively used to calculate,analyze and predict some materials macroscopic behaviors such as nonlinear optical second harmonic generation effect,growth characteristics,and defect control.The fine control of kinetic factors within the specific reaction system may lead to successful design of nano-to microscale structure of crystallites.Therefore,chemical bond method or model and chemical reaction design can help us to realize some aims of the crystal engineering,such as the structural design and simulation,the property prediction and simulation,which may be helpful to material researchers working in various fields.