锆钛合金掺杂轻质元素的理论研究

项目名称： 锆钛合金掺杂轻质元素的理论研究

项目编号： No.11204119

项目类型： 青年科学基金项目

立项/批准年度： 2013

项目学科： 物理学I

项目作者： 冯文侠

作者单位： 聊城大学

项目金额： 25万元

中文摘要： 鉴于我国空间技术对空间超常规服役环境下材料及构件的长寿命、高强度、高韧性、低密度、抗辐照、耐低温、抗原子氧腐蚀等特殊性能需求，研究表明锆钛合金材料掺杂轻质元素及其复合材料在这些方面具有非常大的潜在优势，而单纯的依靠实验来寻找满足未来航天需要的最佳掺杂元素及比例是很难实现的。本课题拟采用第一原理的平面波赝势方法和量子（从头算）分子动力学方法来研究锆钛合金的高压结构相变、掺杂的锆钛合金材料的应力－应变关系和电子结构，获得掺杂元素及其比例对材料抗张和切变强度的影响，从理论上研究掺杂结构与力学性质的关系，阐明掺杂锆钛合金材料的结构和电子结构与其力学性能的影响关系，为实验制备适于空间关键活动构件的特种材料和建立该材料的成份设计与制备提供理论指导。

中文关键词： 锆钛合金材料；MAX相；拉伸和剪切强度；电子结构；密度泛函

英文摘要： The aircrafts work in under extreme conditions, such as irradiation, low temperature and oxygen monatomic resistance. Moreover, the key parts of the aircrafts must possess some special properties, for example, serving long time, high strength, high tenacity, low density etc. All these force us to find new kind of materials. Previous experimental studies indicate that TiZr alloys doped with light elements and its composite materials exhibit great potential applications in future aircraft. However, it is impossible to find the most suitable light element for future aircraft only by experiments. Considering these mentioned above, we will investigate the pressure-induced phase transition for pure TiZr alloys, the stress-strain curves and electronic properties of light elements doped TiZr alloys by using plane-wave pseudopotential method and ab initio molecular dynamics method based on density functional theory, obtain the variations of ideal tensile and shear strengths with the doped elements and its concentration. We will also invetigate the relation between the structure and mechanical properties for TiZr alloys doped with light elements, and analyze the mechanical properties dependence with the electronic structure and structure, and provide theoretical guidance for experimental preparation of key parts of aircra

英文关键词： TiZr alloys；MAX phases；Tensile and shear strengths；Electronic structure；Density functional theory