摘要:
过渡金属在元素周期表中占有特殊位置,它们有较多的价电子、较高的电子密度、丰富的价态,通过在其中引入硼、碳、氮等易形成强共价键的轻元素原子形成化合物,是寻找新型多功能材料的重要手段.随着第一性原理计算理论的发展、电子计算机计算能力的提升、对硬度微观机制的理解的深入以及特定条件下物质对应的结构的预测软件的成熟,使得设计过渡金属化合物高硬度/超硬度新型多功能材料成为可能,目前这方面已经有了大量的工作.本文介绍了以硬度为主要性能的新型过渡金属化合物的设计基础,以及过渡金属轻元素化合物的研究现状,并对存在的问题进行了简述,可为新型高硬度多功能过渡金属化合物的设计及合成提供参考.
Abstract:
Transition metals have special characteristics, such as a large number of valence electrons, multi valence states, high electron density, etc. Introducing a light element, such as boron, carbon, nitrogen, oxygen, etc. into a transition metal is an important means for searching the new multifunctional hard materials. With the development of ab intio calculation, advance in computer and the more in-depth understanding of the nature of hardness, it is possible to design new multifunctional ultra-hard transitional metal with using the advanced structure searching software, which could now serve as the experimental syntheses of these materials. In the present article, we introduce the design of ultra hard multi functional transition metal materials. We first introduce some basic ideas of hardness and material design, then conduct some studies, afterwards we discuss some difficulties in this kind of research. Hopefully these results in the present study could be helpful for designing and synthesizing the ultra-hard multifunctional materials.
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