Trends in elasticity and electronic structure of transition-metal nitrides and carbides from first principles

Physical Review B ◽

10.1103/physrevb.71.214103 ◽

2005 ◽

Vol 71 (21) ◽

Author(s):

Zhigang Wu ◽

Xiao-Jia Chen ◽

Viktor V. Struzhkin ◽

Ronald E. Cohen

Keyword(s):

Electronic Structure ◽

Transition Metal ◽

First Principles ◽

Metal Nitrides ◽

Transition Metal Nitrides

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First principles study of structural and magnetic properties of transition metal nitrides TMN (TM = Cr, Mn)

Phase Transitions ◽

10.1080/01411594.2016.1278447 ◽

2017 ◽

Vol 90 (9) ◽

pp. 894-904 ◽

Author(s):

R. Rajeswarapalanichamy ◽

A. Amudhavalli ◽

M. Manikandan ◽

M. Kavitha ◽

K. Iyakutti

Keyword(s):

Magnetic Properties ◽

Transition Metal ◽

First Principles ◽

Metal Nitrides ◽

Transition Metal Nitrides ◽

First Principles Study ◽

Structural And Magnetic Properties

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Structural, mechanical and electronic properties of 3d transition metal nitrides in cubic zincblende, rocksalt and cesium chloride structures: a first-principles investigation

Journal of Physics Condensed Matter ◽

10.1088/0953-8984/26/2/025404 ◽

2013 ◽

Vol 26 (2) ◽

pp. 025404 ◽

Author(s):

Z T Y Liu ◽

X Zhou ◽

S V Khare ◽

D Gall

Keyword(s):

Transition Metal ◽

Electronic Properties ◽

First Principles ◽

Cesium Chloride ◽

Metal Nitrides ◽

Transition Metal Nitrides

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

Thin Solid Films ◽

10.1016/j.tsf.2008.07.034 ◽

2008 ◽

Vol 517 (2) ◽

pp. 824-827 ◽

Author(s):

S.K.R. Patil ◽

N.S. Mangale ◽

S.V. Khare ◽

S. Marsillac

Keyword(s):

Transition Metal ◽

First Principles ◽

Metal Nitrides ◽

Transition Metal Nitrides ◽

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A First Principles Calculation of the Coherent Interface Energies between Group IV Transition Metal Nitrides and bcc Iron

Korean Journal of Materials Research ◽

10.3740/mrsk.2006.16.8.473 ◽

2006 ◽

Vol 16 (8) ◽

pp. 473-478 ◽

Author(s):

Soon-Hyo Chung ◽

Woo-Sang Jung ◽

Ji-Young Byun

Keyword(s):

Transition Metal ◽

First Principles ◽

Group Iv ◽

First Principles Calculation ◽

Metal Nitrides ◽

Transition Metal Nitrides ◽

Coherent Interface ◽

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Structural stability, electronic structure and mechanical properties of 4d transition metal nitrides TMN (TM=Ru, Rh, Pd)

Journal of Physics and Chemistry of Solids ◽

10.1016/j.jpcs.2014.03.012 ◽

2014 ◽

Vol 75 (7) ◽

pp. 888-902 ◽

Author(s):

R. Rajeswarapalanichamy ◽

G. Sudha Priyanga ◽

M. Kavitha ◽

S. Puvaneswari ◽

K. Iyakutti

Keyword(s):

Mechanical Properties ◽

Electronic Structure ◽

Transition Metal ◽

Structural Stability ◽

Metal Nitrides ◽

Transition Metal Nitrides

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First-principles study of transition-metal nitrides as diffusion barriers against Al

Journal of Nuclear Materials ◽

10.1016/j.jnucmat.2015.10.048 ◽

2016 ◽

Vol 471 ◽

pp. 208-213 ◽

Author(s):

Zhi-Gang Mei ◽

Abdellatif M. Yacout ◽

Yeon Soo Kim ◽

Gerard Hofman ◽

Marius Stan

Keyword(s):

Transition Metal ◽

First Principles ◽

Diffusion Barriers ◽

Metal Nitrides ◽

Transition Metal Nitrides ◽

First Principles Study

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

Modern Physics Letters B ◽

10.1142/s0217984913501583 ◽

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.

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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 ◽

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

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Electronic structure and interatomic interactions in transition metal nitrides

Electronic Structure of Refractory Carbides and Nitrides ◽

10.1017/cbo9780511629037.004 ◽

1994 ◽

pp. 58-91

Keyword(s):

Electronic Structure ◽

Transition Metal ◽

Metal Nitrides ◽

Transition Metal Nitrides

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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 ◽

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 ◽

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