scholarly journals Phase diagram of germanium telluride encapsulated in carbon nanotubes from first-principles searches

2017 ◽  
Vol 1 (7) ◽  
Author(s):  
Jamie M. Wynn ◽  
Paulo V. C. Medeiros ◽  
Andrij Vasylenko ◽  
Jeremy Sloan ◽  
David Quigley ◽  
...  
Keyword(s):  
Carbon Nanotubes ◽  
Phase Diagram ◽  
First Principles ◽  
Germanium Telluride

Collapse phase diagram of carbon nanotubes with arbitrary number of walls. Collapse modes and macroscopic analog

Carbon ◽  
2021 ◽  
Author(s):  
Y. Magnin ◽  
F. Rondepierre ◽  
W. Cui ◽  
D.J. Dunstan ◽  
A. San-Miguel
Keyword(s):  
Carbon Nanotubes ◽  
Phase Diagram ◽  
Arbitrary Number ◽  
Collapse Phase

scholarly journals The stability and electronic and photocatalytic properties of the ZnWO4 (010) surface determined from first-principles and thermodynamic calculations

RSC Advances ◽  
2021 ◽  
Vol 11 (38) ◽  
pp. 23477-23490
Author(s):  
Yonggang Wu ◽  
Jihua Zhang ◽  
Bingwei Long ◽  
Hong Zhang
Keyword(s):  
Phase Diagram ◽  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Thermodynamic Calculations ◽  
Photocatalytic Properties ◽  
Thermodynamic Approach ◽  
Functional Theory ◽  
Stability Phase Diagram ◽  
The Stability

The ZnWO4 (010) surface termination stability is studied using a density functional theory-based thermodynamic approach. The stability phase diagram shows that O-Zn, DL-W, and DL-Zn terminations of ZnWO4 (010) can be stabilized.

scholarly journals First-principles study of electronic structure of deformed carbon nanotubes

2007 ◽  
Vol 8 (3) ◽  
pp. 200-203 ◽  
Author(s):  
Kazuchika Iwami ◽  
Hidekazu Goto ◽  
Kikuji Hirose ◽  
Tomoya Ono
Keyword(s):  
Carbon Nanotubes ◽  
Electronic Structure ◽  
First Principles ◽  
First Principles Study

First principles phase diagram calculations for the octahedral-interstitial system ,

Calphad ◽  
2012 ◽  
Vol 37 ◽  
pp. 151-157 ◽  
Author(s):  
Benjamin Paul Burton ◽  
Axel van de Walle
Keyword(s):  
Phase Diagram ◽  
First Principles

OXIDATION PHASE DIAGRAM OF SMALL ALUMINUM CLUSTERS BASED ON FIRST-PRINCIPLES CALCULATIONS

2009 ◽  
Author(s):  
Ligen Wang ◽  
Maija M. Kuklja ◽  
Mark Elert ◽  
Michael D. Furnish ◽  
William W. Anderson ◽  
...  
Keyword(s):  
Phase Diagram ◽  
First Principles ◽  
First Principles Calculations ◽  
Aluminum Clusters

O2 and H2O2 transformation steps for the oxygen reduction reaction catalyzed by graphitic nitrogen-doped carbon nanotubes in acidic electrolyte from first principles calculations

2015 ◽  
Vol 17 (34) ◽  
pp. 21950-21959 ◽  
Author(s):  
Yuhang Li ◽  
Guoyu Zhong ◽  
Hao Yu ◽  
Hongjuan Wang ◽  
Feng Peng
Keyword(s):  
Carbon Nanotubes ◽  
Oxygen Reduction Reaction ◽  
Oxygen Reduction ◽  
First Principles ◽  
Reduction Reaction ◽  
First Principles Calculations ◽  
Nitrogen Doped ◽  
Acidic Electrolyte ◽  
Nitrogen Doped Carbon ◽  
Mixed Mechanism

DFT calculations reveal a mixed mechanism for the oxygen reduction reaction catalyzed by nitrogen-doped carbon nanotubes in acidic electrolyte.

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