关键词: 材料设计/
超硬材料/
计算模拟/
过渡金属化合物
English Abstract
Design of ultra-hard multifunctional transition metal compounds
Bao Kuo,Ma Shuai-Ling,
Xu Chun-Hong,
Cui Tian
1.State Key Laboratory of Superhard Materials, College of Physics, Jilin University, Changchun 130012, China
Fund Project:Project supported by the National Natural Science Foundation of China (Grant Nos. 51632002, 51572108, 11634004, 51032001, 11104103), the Program for Changjiang Scholars and Innovative Research Team in University of Ministry of Education of China (Grant No. IRT_15R23), and the Fund for Fostering Talents in Basic Science of the National Natural Science Foundation of China (Grant No. J1103202).Received Date:13 January 2017
Accepted Date:19 January 2017
Published Online:05 February 2017
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.
Keywords: material design/
hard materials/
material simulation/
transition metal compounds
