基于MGI思想的MgO•nAl2O3透明陶瓷设计、制备与性能调控

项目名称： 基于MGI思想的MgO•nAl2O3透明陶瓷设计、制备与性能调控

项目编号： No.51502219

项目类型： 青年科学基金项目

立项/批准年度： 2016

项目学科： 一般工业技术

项目作者： 涂兵田

作者单位： 武汉理工大学

项目金额： 21万元

中文摘要： 透明陶瓷兼具优异的光学和机械性能，在国防和民用领域均显现出巨大的应用需求和价值。但目前两种重要的尖晶石型透明陶瓷陶瓷（MgAl2O4和γ-AlON），已难以满足需求，因此发展新的材料体系及性能调控手段势在必行。本项目从MgO•nAl2O3的组成设计出发，基于MGI新材料研发思想，通过理论计算结合实验研究揭示组成对MgO•nAl2O3晶体结构、电子结构、光学性质和力学性质的影响，系统构建其组成、晶体结构和本征性质相互关系，指导新型MgO•nAl2O3透明陶瓷体系设计与性能调控，并制备出具有设计组成与性能的新型MgO•nAl2O3透明陶瓷。预期在第一性原理计算辅助新型材料研发、尖晶石型透明陶瓷新体系设计与性能调控、复杂固溶体系统的组成－晶体结构－本征性质关系等方面取得若干创新性成果。相关研究在基础理论和工程应用方面都具有重要意义。

中文关键词： 非化学计量尖晶石；透明陶瓷；第一性原理计算；材料设计；性能调控

英文摘要： Transparent structural ceramics, possessing both outstanding optical and mechanical properties, have been widely used in national defense and civil application fields. There are only two spinel-type ceramics (MgAl2O4 and γ-AlON), which has already made it difficult to meet the requirements of application. Thus, it is crucial to develop novel materials and property-adjustment approaches. In this project, referring to the framework provided by Materials Genome Initiative (MGI), novel MgO•nAl2O3 spinels with different compositions will be investigated by first-principles calculations and experimental approach. By the first-principles calculation, the influence of compositions on crystal structures, electronic, optical, mechanical properties of MgO•nAl2O3 spinels will be systematically investigated, which will be used as the guidance for the design of novel MgO•nAl2O3 spinels transparent ceramics. According to the combination of theoretical simulation and experimental studies, novel MgO•nAl2O3 spinels transparent ceramics with designed composition and crystal structure will be prepared. Through these research, innovative approach combining theoretical modeling and experimental process will be developed to explore novel transparent ceramics. The research results will give significant impact on both basic theories and engineering application.

英文关键词： Nonstoichiometric spinel ;transparent Ceramics ;first-principles calculations;materials design;properties-adjustment