Structural stability, electronic and mechanical properties of transition metal nitrides TMN compounds (TM=Zn, Mn and Tc)

2021 ◽  
Vol 94 (10) ◽  
pp. 754-766
Author(s):  
Pushplata Shukla ◽  
Sadhna Singh
Keyword(s):  
Mechanical Properties ◽  
Transition Metal ◽  
Structural Stability ◽  
Metal Nitrides ◽  
Transition Metal Nitrides

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.

Electronic states and mechanical properties in transition metal nitrides

1999 ◽  
Vol 120-121 ◽  
pp. 284-290 ◽  
Author(s):  
F. Lévy ◽  
P. Hones ◽  
P.E. Schmid ◽  
R. Sanjinés ◽  
M. Diserens ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Transition Metal ◽  
Electronic States ◽  
Metal Nitrides ◽  
Transition Metal Nitrides

Clustering of oxygen point defects in transition metal nitrides

2021 ◽  
Vol 129 (5) ◽  
pp. 055305
Author(s):  
Rajendra Kumar ◽  
Sanjay Nayak ◽  
Magnus Garbrecht ◽  
Vijay Bhatia ◽  
Ashalatha Indiradevi Kamalasanan Pillai ◽  
...  
Keyword(s):  
Transition Metal ◽  
Point Defects ◽  
Metal Nitrides ◽  
Transition Metal Nitrides
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