Abstract
Zirconium nitride (ZrN) is an important material for the mechanical industries due to its excellent properties such as excellent wear resistance, high hardness, etc. In practical applications, it is necessary to study how to regulate the mechanical properties of materials to meet the needs of different applications. To better understand the influence of vacancies and oxygen on the mechanical property of ZrN, we studied the tensile strength of the ZrN with oxygen atom doping and zirconium vacancy introduction by ab initio density functional theory. The mechanical property changes of modified ZrN in three crystallographic directions (<001>, <110>, and <111>) were calculated. The results show that the tensile strength of ZrN can be increased by oxygen doping at a certain concentration, while that of ZrN can be decreased by the introduction of zirconium vacancy.
Highlights
In order to investigate the changes in mechanical properties, we studied them from three different crystallographic directions:
Before the doping of oxygen atoms into the crystal structure of Zirconium nitride (ZrN), it is necessary to study how the oxygen atoms will exist in the crystal structure
Thereafter, we modified the structure of Zr32 N32 with two methods, including the doping of oxygen atoms and the introduction of zirconium vacancies
Summary
As a material widely used in mechanical manufacturing, transition metal nitrides have attracted the attention of many researchers due to their excellent properties, including excellent thermal conductivity, corrosion resistance, and mechanical properties. Reported an investigation about the multicrystalline silicon by germanium doping, which shows a higher fracture strength than the parent material [15]; Chen J.H et al reported the enhancement effect of germanium doping on the mechanical property of Czochralski silicon wafers [16] These previous studies have fully demonstrated that the doping of atoms is feasible and important for improving the mechanical properties of materials. Numerous researches have implemented DFT calculations to obtain the mechanical properties of different materials, greatly improving the efficiency of the design of related materials [22,23].
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