Elastic Properties and Electronic Properties of MxNy (M = Ti, Zr) from First Principles Calculations
College of Science, Hohai University, Nanjing 210098, China
Author to whom correspondence should be addressed.
Received: 10 August 2018 / Revised: 28 August 2018 / Accepted: 29 August 2018 / Published: 7 September 2018
The elastic properties and electronic properties of Mx
(M = Ti, Zr) TiN, Ti2
, 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 P63
mc. Their mechanical properties are studied by a comparison of various parameters. The stiffness of TiN is larger than that of ZrN with space group Fm
N’s stiffness with space group I41
/amdz is larger than Ti2
N with space group P42
’s stiffness with space group Pnam is largest in three structures of Zr3
. TiN, Ti2
N and ZrN are non-central force, Zr3
is central force. TiN and ZrN with space group Fm
m are brittle, and TiN is brittler than ZrN with space group Fm
m. The two kinds of Ti2
N are brittle and Ti2
N with space group I41
/amdz is larger. Three structures of Zr3
are tough and Zr3
with space group I
3d is the toughest. Meanwhile, the electronic properties of TiN, Ti2
and ZrN were calculated, possible superconducting properties of the studied materials were predicted.
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MDPI and ACS Style
Ji, Y.; Yuan, X. Elastic Properties and Electronic Properties of MxNy (M = Ti, Zr) from First Principles Calculations. Materials 2018, 11, 1640.
Ji Y, Yuan X. Elastic Properties and Electronic Properties of MxNy (M = Ti, Zr) from First Principles Calculations. Materials. 2018; 11(9):1640.
Ji, Yangqi; Yuan, Xiaoli. 2018. "Elastic Properties and Electronic Properties of MxNy (M = Ti, Zr) from First Principles Calculations." Materials 11, no. 9: 1640.
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