摘要
过渡金属硼化物(TMBs)一直被认为是潜在的超硬材料,而现已合成的过渡金属硼化物却没有表现出超硬特性.为了解释现已合成的TMBs都没有表现出超硬特性的原因和探究TMBs的硬度机理.本篇文章以二硼化钼作为研究对象,通过理论计算和已有数据的对比发现,钼原子和硼原子之间的化学键表现出了很强的离子特性.正是由于这一特性决定了二硼化钼只能作为硬质材料而不能成为超硬材料.此项研究对理解TMBs的硬度机理以及设计新型的超硬材料具有重要的意义.
Transition metal borides(TMBs)have long been considered as potential superhard materials.But the TMBs,which has been synthesized,do not exhibit superhard properties.In order to explain the reason why the synthesized TMBs do not exhibit superhard properties and to explore the hardness mechanism of TMBs,In this paper,molybdenum diboride is considered as the material for exploring the hardness mechanism.Through comparing the theoretical calculation and the existing data,we found that the chemical bonds formed between Mo and B atoms possess ionic character in MoB2 which leads to it can only be a hard material.Our results are helpful to understand the hardness mechanism and design superhard materials in TMBs.
作者
宋乐乐
王常春
SONG Lele;WANG Changchun(College of Science,Jilin Institute of Chemical Technology,Jilin City 132022,China)
出处
《吉林化工学院学报》
CAS
2019年第3期101-104,共4页
Journal of Jilin Institute of Chemical Technology
基金
吉林化工学院校级项目(2018020)
吉林化工学院重大科技项目(2018017)
关键词
过渡金属硼化物
超硬材料
硬度机理
第一性原理
transition metal boride
superhard material
hardness mechanism
first principes
