ChemInform Abstract: Newly Found Phase Transition and Mechanical Stability of AuAl2: A First-Principles Study.

ChemInform ◽  
2013 ◽  
Vol 44 (38) ◽  
pp. no-no
Author(s):  
Shouxin Cui ◽  
Dong-Qing Wei ◽  
Qingming Zhang ◽  
Zizheng Gong ◽  
Haiquan Hu
Keyword(s):  
Phase Transition ◽  
First Principles ◽  
Mechanical Stability ◽  
First Principles Study

scholarly journals Novel structural phases and the properties of LaX (X = P, As) under high pressure: first-principles study

RSC Advances ◽  
2021 ◽  
Vol 11 (5) ◽  
pp. 3058-3070
Author(s):  
Yu Zhou ◽  
Lan-Ting Shi ◽  
A-Kun Liang ◽  
Zhao-Yi Zeng ◽  
Xiang-Rong Chen ◽  
...  
Keyword(s):  
Phase Transition ◽  
High Pressure ◽  
Thermodynamic Properties ◽  
First Principles ◽  
Electronic Structures ◽  
Pressure Range ◽  
Mechanical Stability ◽  
First Principles Study

The structures, phase transition, mechanical stability, electronic structures, and thermodynamic properties of lanthanide phosphates (LaP and LaAs) are studied in the pressure range of 0 to 100 GPa by first principles.

Newly found phase transition and mechanical stability of AuAl2: A first-principles study

2013 ◽  
Vol 574 ◽  
pp. 486-489 ◽  
Author(s):  
Shouxin Cui ◽  
Dong-Qing Wei ◽  
Qingming Zhang ◽  
Zizheng Gong ◽  
Haiquan Hu
Keyword(s):  
Phase Transition ◽  
First Principles ◽  
Mechanical Stability ◽  
First Principles Study

First-principles study of phase transition and structural properties of AlAs

2009 ◽  
Vol 117 (2-3) ◽  
pp. 373-376 ◽  
Author(s):  
Hai-Yan Wang ◽  
Xu-Sheng Li ◽  
Chang-Yun Li ◽  
Kuang-Fei Wang
Keyword(s):  
Phase Transition ◽  
Structural Properties ◽  
First Principles ◽  
First Principles Study

First principles study on elastic properties and phase transition of NpN

2010 ◽  
Vol 401 (1-3) ◽  
pp. 113-117 ◽  
Author(s):  
Hiroki Shibata ◽  
Tomohito Tsuru ◽  
Masaru Hirata ◽  
Yoshiyuki Kaji
Keyword(s):  
Phase Transition ◽  
Elastic Properties ◽  
First Principles ◽  
First Principles Study

First principles study of a SnS2/graphene heterostructure: a promising anode material for rechargeable Na ion batteries

2016 ◽  
Vol 4 (37) ◽  
pp. 14316-14323 ◽  
Author(s):  
Abdus Samad ◽  
Mohammad Noor-A-Alam ◽  
Young-Han Shin
Keyword(s):  
Ionic Conductivity ◽  
Anode Material ◽  
First Principles ◽  
Storage Capacity ◽  
Mechanical Stability ◽  
Low Cost ◽  
High Potential ◽  
First Principles Study

The low cost, high Na storage capacity, high electronic and ionic conductivity, nontoxic nature, and enhanced mechanical stability of the SnS2/graphene heterostructure show the high potential of this material as a commercial anode material for Na ion batteries.

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.

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