Elastic, thermochemical and thermophysical properties of rock salt-type transition metal carbides and nitrides: A first principles study

2014 ◽  
Vol 587 ◽  
pp. 380-386 ◽  
Author(s):  
G. Sai Gautam ◽  
K.C. Hari Kumar
Keyword(s):  
Transition Metal ◽  
Rock Salt ◽  
Thermophysical Properties ◽  
First Principles ◽  
Metal Carbides ◽  
Transition Metal Carbides ◽  
Type Transition ◽  
First Principles Study

First-principles study of rocksalt early transition-metal carbides as potential catalysts for Li–O2 batteries

2018 ◽  
Vol 20 (48) ◽  
pp. 30231-30238 ◽  
Author(s):  
Yingying Yang ◽  
Yuelin Wang ◽  
Man Yao ◽  
Xudong Wang ◽  
Hao Huang
Keyword(s):  
Catalytic Activity ◽  
Transition Metal ◽  
First Principles ◽  
First Principles Calculations ◽  
Metal Carbides ◽  
Early Transition Metal ◽  
Transition Metal Carbides ◽  
First Principles Study ◽  
Early Transition

A series of early transition-metal carbides (TMCs) in the NaCl structure have been constructed to compare the catalytic activity in Li–O2 batteries by first-principles calculations.

First-Principles Study of the Interfaces between Fe and Transition Metal Carbides

2012 ◽  
Vol 117 (1) ◽  
pp. 187-193 ◽  
Author(s):  
Na-Young Park ◽  
Jung-Hae Choi ◽  
Pil-Ryung Cha ◽  
Woo-Sang Jung ◽  
Soon-Hyo Chung ◽  
...  
Keyword(s):  
Transition Metal ◽  
First Principles ◽  
Metal Carbides ◽  
Transition Metal Carbides ◽  
First Principles Study

scholarly journals Temperature-dependent mechanical properties of Tin+1CnO2 (n = 1, 2) MXene monolayers: a first-principles study

2020 ◽  
Vol 22 (6) ◽  
pp. 3414-3424 ◽  
Author(s):  
Rasoul Khaledialidusti ◽  
Babak Anasori ◽  
Afrooz Barnoush
Keyword(s):  
Mechanical Properties ◽  
Transition Metal ◽  
First Principles ◽  
2D Materials ◽  
Two Dimensional ◽  
Metal Carbides ◽  
Temperature Dependent ◽  
Transition Metal Carbides ◽  
First Principles Study

Two-dimensional (2D) transition metal carbides, carbonitrides, and nitrides (named as MXenes) have become of the fastest growing family of 2D materials in terms of compositions and their applications in different areas.

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