scholarly journals First principles study of M2InC (M = Zr, Hf and Ta) MAX phases: The effect of M atomic species

2018 ◽  
Vol 11 ◽  
pp. 869-876 ◽  
Author(s):  
F. Sultana ◽  
M.M. Uddin ◽  
M.A. Ali ◽  
M.M. Hossain ◽  
S.H. Naqib ◽  
...  
Keyword(s):  
First Principles ◽  
Max Phases ◽  
First Principles Study ◽  
Atomic Species

First-Principles Study on the MAX Phases Ti n+1GaN n (n = 1,2, and 3)

2016 ◽  
Vol 45 (8) ◽  
pp. 4256-4264 ◽  
Author(s):  
Gokhan Surucu ◽  
Kemal Colakoglu ◽  
Engin Deligoz ◽  
Nurettin Korozlu
Keyword(s):  
First Principles ◽  
Max Phases ◽  
First Principles Study

First-principles study of Hf/Nb/Zr-doped MAX phases Ti3AlC2 and Ti3SiC2

2019 ◽  
Vol 571 ◽  
pp. 105-111
Author(s):  
Jinlan Nie ◽  
Sishuo Liu ◽  
Xiaofei Zhan ◽  
Lei Ao ◽  
Li Li
Keyword(s):  
First Principles ◽  
Max Phases ◽  
First Principles Study

First-principles study of newly synthesized nanolaminate Mo2Ga2C

2017 ◽  
Vol 31 (27) ◽  
pp. 1750248 ◽  
Author(s):  
Wei Dong Ling ◽  
Pan Wei ◽  
Ji Zheng Duan ◽  
Wen Shan Duan
Keyword(s):  
Electric Conductivity ◽  
First Principles ◽  
First Principles Calculations ◽  
Max Phases ◽  
First Principles Study

Mo2Ga2C, which is a new member of MAX phases family discovered recently, has been regarded as the first compound of M2A2X family considering that no members of M2A2X phases have been found. Our work conducted first-principles calculations of new nanolaminate Mo2Ga2C followed by comparison with Mo-containing M2AX phases (Mo2GaC). Our results have shown that electric conductivity and ductile properties are greatly increased by adding Ga-layer, while theoretical hardness is retained. The Mo2Ga2C is found to possess more metallicity.

A first-principles study on the defective properties of MAX phase Cr2AlC: the magnetic ordering and strong correlation effect

RSC Advances ◽  
2016 ◽  
Vol 6 (87) ◽  
pp. 84262-84268 ◽  
Author(s):  
Han Han ◽  
Darshana Wickramaratne ◽  
Qing Huang ◽  
Jianxing Dai ◽  
Tongwei Li ◽  
...  
Keyword(s):  
First Principles ◽  
Strong Correlation ◽  
Magnetic Ordering ◽  
Correlation Effect ◽  
Max Phase ◽  
Max Phases ◽  
First Principles Study

The defective properties of Cr2AlC can be very different from the commonly studied Ti-based MAX phases.

Strain tuned high thermal conductivity in boron phosphide at nanometer length scales – a first-principles study

2020 ◽  
Vol 22 (36) ◽  
pp. 20914-20921 ◽  
Author(s):  
Rajmohan Muthaiah ◽  
Jivtesh Garg
Keyword(s):  
Thermal Conductivity ◽  
First Principles ◽  
High Thermal Conductivity ◽  
Biaxial Strain ◽  
Length Scales ◽  
First Principles Study ◽  
Boron Phosphide

We report novel pathways to significantly enhance the thermal conductivity at nanometer length scales in boron phosphide through biaxial strain.

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