热力学计算与动力学模拟在材料设计中的应用探索

Investigation of the Application of Thermodynamic Calculation and Kinetic Simulation in Materials Design

介绍了材料设计的研究现状,利用热力学计算与动力学模拟方法预测了不同制备条件下复合材料、梯度材料及聚合物太阳能电池的组织演化。结合材料设计理念,提出通过改变混合体系的成分、淬火条件等,从制备过程中组织结构演化控制材料的形态获得所需性能材料的材料设计思路。

The research status of materials design is reviewed.Structure evolutions of composite materials,gradient materials,and polymer solar cells under different processing conditions are predicted using thermodynamic calculation and kinetic simulation.Combining the design philosophy of materials,a materials design method to obtain materials with required properties by changing the concentrations and quenching conditions of the mixtures to control the structure evolution during preparation,is also proposed.