项目名称： M4AX3型陶瓷金属复合材料微观结构与其力、电及光学性能的关系研究

项目编号： No.11202055

项目类型： 青年科学基金项目

立项/批准年度： 2013

项目学科： 数理科学和化学

项目作者： 李晨亮

作者单位： 哈尔滨工程大学

项目金额： 25万元

中文摘要： M4AX3型陶瓷/金属复合材料（M 为早期过渡金属，A主要为Ⅲ和Ⅳ族元素，X为碳或氮）以其不同寻常的物理力学性能已开始逐步取代传统的陶瓷/金属复合材料，成为一类具有重要研究价值和广阔应用前景的新型陶瓷/金属复合材料。本项目采用第一性原理方法，预测一系列新型M4AX3相材料的结构、稳定性及其力学、介电、光学、电子输运性能，阐明M、A及X元素的改变对M4AX3相材料相关性能的影响规律，揭示决定其性能的关键功能基元（电子、原子、离子和基团等），及功能基元间的相互作用机制与其性能之间的关系，认识M4AX3相系列材料所具有的优异性能以及产生差异的本质原因。该研究不仅丰富了M4AX3相材料的种类，并从微观的层次上认识材料结构与性能之间的关系，为构建高效新型的M4AX3相材料提供理论基础，同时还可促进力学、材料和凝聚态物理等学科的综合交叉和有机融合，有着重要的学术意义。

中文关键词： 微观结构；力学性能；电子结构；第一性原理；

英文摘要： M4AX3 phases ceramic-metal composite materials (M for early transition metal, A major for III and IV-group elements, X for Carbon or Nitrogen), to its unusual physical and mechanical properties, has begun to gradually replace the traditional ceramic-metal composite materials. M4AX3 is also a new type of ceramic-metal composite materials that have a great value and broad application prospect. In this project, using the first-principle method, we predict the structure，stability, mechanical, dielectric, optical and electronic transport properties for a series of new M4AX3 phase materials, and state that the change of M, A and X elements is how to affect the properties of M4AX3 phase materials. Meanwhile, we reveal the critical function unit (electronic, atomic, ion, radical and so on) that decide the properties of M4AX3, and the interaction mechanism of critical function unit and correlation with properties. By doing so, we can understand the essential reasons why M4AX3 phase materials have excellent and different properties.The study enriches the species of M4AX3 phase materials, and understands the relationship between material structure and properties from micro-level. Moreover, it provides a theoretical basis for constructing efficient new type of M4AX3 materials. Meanwhile, the study also promote the comprehen

英文关键词： microstructure；mechanical properties；electronic structure；first principles；