First-Principles Study on Mechanical Properties of IVB-Group Transition-Metal Nitrides TiN, ZrN, and HfN

2011 ◽  
Vol 415-417 ◽  
pp. 1451-1456
Author(s):  
Jin Wang ◽  
Zhi Qian Chen ◽  
Chun Mei Li ◽  
Fang Wang ◽  
Ying Zhong
Keyword(s):  
Mechanical Properties ◽  
Transition Metal ◽  
Elastic Properties ◽  
Density Of States ◽  
High Hardness ◽  
Metal Nitrides ◽  
Face Centered Cubic ◽  
Transition Metal Nitrides ◽  
Electronic Density ◽  
Good Thermal Stability

IVB-group transition-metal nitrides are hot research materials due to their high hardness, good thermal stability, and excellent mechanical properties. In this paper, we studied the lattice parameters, elastic properties, electronic structures, and hardness of the face centered cubic TiN, ZrN, and HfN. The research shows that all the three types have excellent elastic properties. According to the result, elastic properties of HfN are the best of the three, as its bulk modulus and shear modulus are 278GPa and 240GPa respectively. With the calculation of electronic density of states, we find that all the three types are metallic. The wide pseudogap in DOS and the large overlap population indicate the strong Ti-N, Zr-N, and Hf-N bonds. The lower value of the density of states on the Fermi level shows that crystal structure of HfN is more stable. That is why the elastic properties of HfN are better than the others, mainly. The calculated hardness of TiN is 23.6GPa, which is the highest.

STRUCTURAL, ELASTIC AND MECHANICAL PROPERTIES OF TMN (TM = Ti, V, Cr): A DFT STUDY

2013 ◽  
Vol 27 (22) ◽  
pp. 1350158 ◽  
Author(s):  
ZHAO-YONG JIAO ◽  
YI-JUN NIU ◽  
SHU-HONG MA ◽  
XIAO-FEN HUANG
Keyword(s):  
Mechanical Properties ◽  
Transition Metal ◽  
First Principles ◽  
High Hardness ◽  
First Principles Calculation ◽  
Dft Study ◽  
Metal Nitrides ◽  
Transition Metal Nitrides ◽  
Metallic Bonding

Mechanical properties and the effect of metallic bonding on the hardness of transition-metal nitrides ( TiN , VN and CrN ) compounds are studied using the first-principles calculation. Present results show that these transition-metal nitrides are mechanically stable and the VN and CrN are ductile, whereas TiN is predicted to be brittle. Moreover, it is found that the high hardness of TiN , VN and CrN exhibits a remarkable decrease with transition-metal changed from Ti to Cr , and the metallic d–d interactions play important roles on determining the hardness of transition-metal nitrides.

First Principle Study of the Optical Properties of Transition Metal Nitrides XN (X=Ti, Zr, Hf)

2013 ◽  
Vol 668 ◽  
pp. 710-714 ◽  
Author(s):  
Jin Wang ◽  
Feng Li ◽  
Jing Ao ◽  
Ying Zhong ◽  
Zhi Qian Chen
Keyword(s):  
Optical Properties ◽  
Transition Metal ◽  
Interband Transition ◽  
High Energy ◽  
Metal Nitrides ◽  
Face Centered Cubic ◽  
First Principle ◽  
Transition Metal Nitrides ◽  
Band Structures ◽  
Valence Bands

The optical properties of face-centered cubic IVB group transition metal nitrides such as TiN, ZrN, and HfN were calculated using the plane wave pseudopotential method based on first-principle density function theory. The results of band structures show that conduction bands are mainly formed by the metal atom d-state, whereas valence bands are mainly formed by the N 2p-state. In optical properties research, the computed results of complex dielectric functions, absorptions, reflectivities, conductivities and loss functions of the three materials are analysed in terms of band structures. The results agree with experiment data. Analysis results show that the optical properties of these materials in low-energy regions are metallic because of the free electrons intraband-transition, and the transit to semiconducting properties in high-energy area is caused by valence electrons interband-transition. The sharp peaks of the transmissivity spectra indicate excellent optical selectivity in the visible light area. Moreover, lowering the starting energies of interband-transitions as a possible method to improve optical selectivities is discussed

Acoustical and elastic properties of transition metal nitrides

2009 ◽  
Vol 404 (1) ◽  
pp. 95-99 ◽  
Author(s):  
Rajendra Kumar Singh ◽  
Rishi Pal Singh ◽  
Manish Pratap Singh
Keyword(s):  
Transition Metal ◽  
Elastic Properties ◽  
Metal Nitrides ◽  
Transition Metal Nitrides

Transition Metal Nitrides: A First Principles Study

2016 ◽  
Vol 35 (4) ◽  
pp. 389-398
Author(s):  
Ashish Pathak ◽  
A. K. Singh
Keyword(s):  
Transition Metal ◽  
First Principles ◽  
Density Functional ◽  
Metal Nitrides ◽  
Transition Metal Nitrides ◽  
Generalized Gradient ◽  
Electronic Density ◽  
Functional Theory ◽  
Melting Temperatures ◽  
Bonding Characteristics

AbstractThe present work describes the structural stability and electronic and mechanical properties of transition metal nitrides (TmNs: B1 cubic structure (cF8, Fm $$\overline 3 $$ m)) using first principles density functional theory (DFT) within generalized gradient approximation (GGA). The lattice constant of TmNs increases with increasing the atomic radii of the transition metals. Stability of the TmNs decreases from IVB to VIB groups due to increase in formation energy/atom. The bonding characteristics of these nitrides have been explained based on electronic density of states and charge density. All the TmNs satisfy Born stability criteria in terms of elastic constants except CrN and MoN that do not exist in equilibrium binary phase diagrams. The groups IVB and V–VIB nitrides are associated with brittle and ductile behaviour based on G/B ratios, respectively. The estimated melting temperatures of these nitrides exhibit reasonably good agreement with calculated with B than those of the C11 for all nitrides.

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