WC结构MoN性质的研究

过渡金属氮化物具有许多优良的物理化学性质且具有丰富的晶体结构。但纯相的过渡金属氮化物很难被合成。极大地限制了对其性质的探究。利用理论计算能够有效的预测材料的很多物理化学性质，给从事实验合成的工作者以指导。利用理论计算系统的研究了可能具有高硬度的WC结构的MoN。利用第一性原理计算了MoN的电子态密度、体弹模量、剪切模量、密立根电荷分布和电子局域函数。通过以上计算发现MoN中钼原子和氮原子之间的化学键表现出一定的共价性。此共价性化学键是使其具有较高硬度的重要因素。此外，MoN还表现出了良好的导电性。说明MoN可以作为多功能硬质材料应用在工业生产中。

Exploring the Properties of WC-structured MoN

Transition metal nitride has many excellent physical and chemical properties and abundant crystal structure. But phase pure transition metal nitrides are difficult to be synthesized, which greatly limits the exploration of its characters. Using theoretical calculations can effectively predict many physical and chemical properties of materials, and giving guidance to workers engaged in experimental synthesis. In this paper, WC-structured MoN which may possess high hardness is studied systematically by theoretical calculation. In this paper, density of states (DOS), bulk modulus, shear modulus, Mulliken population and electron localization function (ELF) of MoN were calculated using first-principles calculations. Through the calculation above, it is found that the chemical bond between molybdenum atom and nitrogen atom in MoN shows covalency, which can result in high hardness. It is worth noting that MoN shows excellent conduction characteristics, demonstrating that MoN can be used in industry as a multiple.