First-principles study of hydrogen incorporation into the MAX phase Ti 3 AlC 2

2016 ◽  
Vol 41 (15) ◽  
pp. 6387-6393 ◽  
Author(s):  
Haimin Ding ◽  
Nicolas Glandut ◽  
Xiaoliang Fan ◽  
Qing Liu ◽  
Yu Shi ◽  
...  
Keyword(s):  
First Principles ◽  
Max Phase ◽  
Hydrogen Incorporation ◽  
First Principles Study

scholarly journals First hafnium-based MAX phase in the 312 family, Hf3AlC2: A first-principles study

2017 ◽  
Vol 727 ◽  
pp. 616-626 ◽  
Author(s):  
M. Roknuzzaman ◽  
M.A. Hadi ◽  
M.A. Ali ◽  
M.M. Hossain ◽  
N. Jahan ◽  
...  
Keyword(s):  
First Principles ◽  
Max Phase ◽  
First Principles Study

Isolation of pristine MXene from Nb4AlC3 MAX phase: a first-principles study

2016 ◽  
Vol 18 (16) ◽  
pp. 11073-11080 ◽  
Author(s):  
Avanish Mishra ◽  
Pooja Srivastava ◽  
Hiroshi Mizuseki ◽  
Kwang-Ryeol Lee ◽  
Abhishek K. Singh
Keyword(s):  
Chemical Transformation ◽  
First Principles ◽  
Max Phase ◽  
First Principles Study

Complete chemical transformation of MAX (Nb4AlC3) into pristine MXene (Nb4C3) in the presence of LiF.

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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