Super hard cubic phases of period VI transition metal nitrides: First principles investigation

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.

Download Full-text

First-principles studies of the superconductivity and vibrational properties of transition-metal nitrides TMN (TM = Ti, V, and Cr)

Materials Chemistry and Physics ◽

10.1016/j.matchemphys.2013.08.046 ◽

2014 ◽

Vol 143 (2) ◽

pp. 503-513 ◽

Cited By ~ 16

Author(s):

Sanjeev K. Gupta ◽

Sanjay D. Gupta ◽

Himadri R. Soni ◽

Venu Mankad ◽

Prafulla K. Jha

Keyword(s):

Transition Metal ◽

First Principles ◽

Vibrational Properties ◽

Metal Nitrides ◽

Transition Metal Nitrides

Download Full-text

First-principles calculations of the twin boundary energies and adhesion energies of interfaces for cubic face-centered transition-metal nitrides and carbides

Applied Surface Science ◽

10.1016/j.apsusc.2015.07.189 ◽

2015 ◽

Vol 355 ◽

pp. 1132-1135 ◽

Cited By ~ 13

Author(s):

Tengfei Li ◽

Tianmo Liu ◽

Hongmei Wei ◽

Shahid Hussain ◽

Jinxing Wang ◽

...

Keyword(s):

Transition Metal ◽

Twin Boundary ◽

First Principles ◽

Metal Nitrides ◽

First Principles Calculations ◽

Transition Metal Nitrides ◽

Face Centered

Download Full-text

First-principles investigation of the structural, mechanical and electronic properties of the NbO-structured 3d, 4d and 5d transition metal nitrides

Computational Materials Science ◽

10.1016/j.commatsci.2013.12.038 ◽

2014 ◽

Vol 84 ◽

pp. 365-373 ◽

Cited By ~ 51

Author(s):

Z.T.Y. Liu ◽

X. Zhou ◽

D. Gall ◽

S.V. Khare

Keyword(s):

Transition Metal ◽

Electronic Properties ◽

First Principles ◽

Metal Nitrides ◽

Transition Metal Nitrides

Download Full-text

Transition Metal Nitrides: A First Principles Study

High Temperature Materials and Processes ◽

10.1515/htmp-2014-0169 ◽

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.

Download Full-text