铂族金属硼化物材料的合成、表征与应用研究

To meet both civil and military urgent technology and application demanding of the platinum-group metal borides, a new type RuIrB boride is fabricated on the basis of the creation and design of the superhard materials. The principles of structure design, fabrication process, microstructure, mechanical properties and their internal relations of the RuIrB boride will be systematically studied by computer simulation, experimental methodology and superhardness theoretics. Firstly, the first principle method is employed to simulate the properties of the pseudo-binary and ternary RuIrB alloys and predict their superhardness. And then, the fabricating methods of the RuIrB alloys, vacuum hot-pressing and Spark Plasma Sintering for bulk and magnetron sputtering for film, are explored. Moreover, the microstructure and its thermal stability of both RuIrB bulk and film are characterized and analysed. Finally, the three-dimensional coovalent bond net structural model will be built and a novel hardness test method could be proposed. Base on the present research, an available fabricating process will be point out and at least two kind of platinum-group metal borides will be introduced into practical application.

面向民用高新技术领域和国防军工对铂族金属硼化物材料的需求，根据高度方向性键合是高硬度材料抵抗塑性形变所必备条件的设计原则，以轻铂族元素钌、重铂族元素铱和轻元素硼组成的RuIrB系材料为研究对象，采用计算机模拟、实验研究、理论分析相结合的方法，研究RuIrB系材料的结构设计理论、材料制备、显微组织结构、材料性能以及相互之间的关联性。采用第一原理对RuIrB系材料的二元、三元晶体结构进行模拟计算并预测高硬性能；研究RuIrB系体材料真空热压和等离子放电烧结制备技术、磁控溅射膜材料的制备技术；表征体材料、膜材料的显微组织和相结构，分析体材料、膜材料中各种相结构的热稳定性；建立高硼铂族金属硼化物原子三维共价键合网络模型，建立不依赖载荷的硬度测量新模式。获得高硼铂族金属硼化物的体材料和膜材料制备方法，研发两种以上具有应用前景的高硬度铂族金属硼化物材料。

本项目针对高新技术、国防军工对新一代超硬、高银材料的需求，根据高度方向性键合是高硬材料抵抗塑性形变所必备条件的设计原则，以RuIrB系铂族金属硼化物材料为研究对象，采用第一性原理密度泛函理论方法，对RuxIr1-xB系材料中Ru-B系、Ru-Ir系、Ru-Ir-B系化合物的电子结构、弹性模量、硬度、结构稳定性等做了系统全面的理论计算研究。采用放电等离子烧结技术、真空热压技术合成了Ru-B系、Ir-B系、Ru-Ir-B系块体材料。通过射频磁控溅射制备了Ru-B系膜材料。表征了Ru-B系、Ir-B系、Ru-Ir-B系体材料、膜材料的显微组织和相结构，分析各种相结构的热稳定性。通过本项目的实施，发现RuxIr1-xB系化合物中含有潜在超硬的相结构，开发了具有自主知识产权的常压合成铂族金属硼化物材料制备技术。为新一代铂族金属硼化物材料的开发奠定了理论基础，为丰富和扩展铂族金属新材料品种、促进贵金属新材料产业技术进步提供应用前沿性基础储备。