First principles study of pressure induced structural phase transition in hydrogen storage material—MgH2

2012 ◽  
Vol 407 (1) ◽  
pp. 54-59 ◽  
Author(s):  
S. Kanagaprabha ◽  
A.T. Asvinimeenaatci ◽  
R. Rajeswarapalanichamy ◽  
K. Iyakutti
Keyword(s):  
Phase Transition ◽  
Hydrogen Storage ◽  
Structural Phase Transition ◽  
First Principles ◽  
Structural Phase ◽  
Hydrogen Storage Material ◽  
Storage Material ◽  
First Principles Study

scholarly journals High-pressure formation of antimony nitrides: a first-principles study

RSC Advances ◽  
2020 ◽  
Vol 10 (5) ◽  
pp. 2448-2452
Author(s):  
Lili Lian ◽  
Yan Liu ◽  
Da Li ◽  
Shuli Wei
Keyword(s):  
Phase Transition ◽  
High Pressure ◽  
Electronic Properties ◽  
Structural Phase Transition ◽  
First Principles ◽  
Structural Phase ◽  
First Principles Study ◽  
Bonding Properties ◽  
First Principles Method

The structural phase transition, electronic properties, and bonding properties of antimony nitrides have been studied by using a first principles method.

Structural phase transition and elastic properties of hafnium dihydride: A first principles study

2014 ◽  
Author(s):  
M. Santhosh ◽  
R. Rajeswarapalanichamy ◽  
S. Kanagaprabha ◽  
G. Sudhapriyanga ◽  
A. Murugan ◽  
...  
Keyword(s):  
Phase Transition ◽  
Elastic Properties ◽  
Structural Phase Transition ◽  
First Principles ◽  
Structural Phase ◽  
First Principles Study

Li-decorated porous graphene as a high-performance hydrogen storage material: A first-principles study

2017 ◽  
Vol 42 (15) ◽  
pp. 10099-10108 ◽  
Author(s):  
Fengdi Wang ◽  
Tong Zhang ◽  
Xiaoying Hou ◽  
Wanqiao Zhang ◽  
Shuwei Tang ◽  
...  
Keyword(s):  
Hydrogen Storage ◽  
First Principles ◽  
High Performance ◽  
Hydrogen Storage Material ◽  
Storage Material ◽  
Porous Graphene ◽  
First Principles Study

First-principles study of a hydrogen storage material CaSi

2005 ◽  
Vol 72 (7) ◽  
Author(s):  
Nobuko Ohba ◽  
Masakazu Aoki ◽  
Tatsuo Noritake ◽  
Kazutoshi Miwa ◽  
Shin-ichi Towata
Keyword(s):  
Hydrogen Storage ◽  
First Principles ◽  
Hydrogen Storage Material ◽  
Storage Material ◽  
First Principles Study
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