First-principles study of the initial stage of aluminum oxidation

2020 ◽  
Vol 744 ◽  
pp. 137237
Author(s):  
Pingping Xu ◽  
Shouye Sun ◽  
Shiyang Sun ◽  
Xin Tan ◽  
Yuan Ren ◽  
...  
Keyword(s):  
First Principles ◽  
Aluminum Oxidation ◽  
First Principles Study ◽  
Initial Stage

Theoretical investigation on carbon nucleation on nickel carbides at initial stages of single-walled carbon nanotube formation

2014 ◽  
Vol 16 (36) ◽  
pp. 19654-19660 ◽  
Author(s):  
Zhimin Yang ◽  
Qiang Wang ◽  
Xiaoye Shan ◽  
Shuo-Wang Yang ◽  
Hongjun Zhu
Keyword(s):  
Carbon Nanotube ◽  
Theoretical Investigation ◽  
First Principles ◽  
Metal Carbide ◽  
Single Walled Carbon Nanotube ◽  
Single Walled Carbon ◽  
First Principles Study ◽  
Initial Stage

A first-principles study shows that metal carbide clusters do exist during the initial stage of single-walled carbon nanotube nucleation.

First-principles study on initial stage of oxidation on Si(110) surface

2011 ◽  
Vol 8 (3) ◽  
pp. 717-720 ◽  
Author(s):  
Takahiro Nagasawa ◽  
Seiji Shiba ◽  
Koji Sueoka
Keyword(s):  
First Principles ◽  
First Principles Study ◽  
Initial Stage

THE ADSORPTION OF Au ON Si(111)-7 × 7 SURFACE: A FIRST-PRINCIPLES STUDY

2007 ◽  
Vol 14 (04) ◽  
pp. 657-660 ◽  
Author(s):  
YINGHUI ZHOU ◽  
QI-HUI WU ◽  
SHUPING LI ◽  
JUNYONG KANG
Keyword(s):  
First Principles ◽  
Diffusion Barriers ◽  
First Principles Calculations ◽  
First Principles Study ◽  
Coordination Sites ◽  
Initial Stage ◽  
High Coordination

The initial stage of Au adsorption on the Si (111)-7 × 7 surface has been investigated by the first-principles calculations. Different configurations have been considered and the high coordination sites were determined as the most possible places for the Au adsorption. The diffusion barriers for Au atoms on the Si surface have also been evaluated. The results indicated that the Au atoms could diffuse from the top of the Si rest atoms to the high coordination sites only by overcoming a small barrier of 0.11 eV.

First-principles study of helium clustering at initial stage in ThO 2

2017 ◽  
Vol 26 (9) ◽  
pp. 097101 ◽  
Author(s):  
Kuan Shao ◽  
Han Han ◽  
Wei Zhang ◽  
Chang-Ying Wang ◽  
Yong-Liang Guo ◽  
...  
Keyword(s):  
First Principles ◽  
First Principles Study ◽  
Initial Stage

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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