Abstract
The elastic properties and electronic properties of MxNy (M = Ti, Zr) TiN, Ti2N, Zr3N4, ZrN with different structures have been investigated using density functional theory. Through the calculation of the elastic constants, it was found that all of these structures meet the mechanical stability except for ZrN with space group P63mc. Their mechanical properties are studied by a comparison of various parameters. The stiffness of TiN is larger than that of ZrN with space group Fmm. Ti2N’s stiffness with space group I41/amdz is larger than Ti2N with space group P42/mnm. Zr3N4’s stiffness with space group Pnam is largest in three structures of Zr3N4. TiN, Ti2N and ZrN are non-central force, Zr3N4 is central force. TiN and ZrN with space group Fmm are brittle, and TiN is brittler than ZrN with space group Fmm. The two kinds of Ti2N are brittle and Ti2N with space group I41/amdz is larger. Three structures of Zr3N4 are tough and Zr3N4 with space group I3d is the toughest. Meanwhile, the electronic properties of TiN, Ti2N, Zr3N4 and ZrN were calculated, possible superconducting properties of the studied materials were predicted.
Highlights
In modern society and significant scientific research realms, superhard materials have been investigated by many people [1,2,3,4,5]
Titanium nitride has been widely used as a superhard material in the aerospace industry [6], oil-producing industry [7] and other fields due to its high strength, good heat-resistance and excellent corrosion resistance
It is of high research value to investigate the properties of titanium nitride and zirconium nitride
Summary
In modern society and significant scientific research realms, superhard materials have been investigated by many people [1,2,3,4,5]. Titanium nitride has been widely used as a superhard material in the aerospace industry [6], oil-producing industry [7] and other fields due to its high strength, good heat-resistance and excellent corrosion resistance. It is of high research value to investigate the properties of titanium nitride and zirconium nitride. Studying their properties can help us make better use of them as well as giving full play to their value. Saha et al used first-principles calculations based on density functional theory to study ZrN’s electronic structure, vibrational spectra and thermal properties [10]
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