First-principles study of the thermodynamics of hydrogen-vacancy interaction in fcc iron

2010 ◽  
Vol 82 (22) ◽  
Author(s):  
R. Nazarov ◽  
T. Hickel ◽  
J. Neugebauer
Keyword(s):  
First Principles ◽  
First Principles Study ◽  
Hydrogen Vacancy

First-principles study of hydrogen-vacancy complexes in Be12Ti

2019 ◽  
Vol 525 ◽  
pp. 7-13 ◽  
Author(s):  
Xiaolu Zhu ◽  
Canglong Wang ◽  
Zhaocang Meng ◽  
Yinlong Wang ◽  
Huiqiu Deng ◽  
...  
Keyword(s):  
First Principles ◽  
First Principles Study ◽  
Hydrogen Vacancy

First-Principles Study on Hydrogen Atom Hopping in NaAlH4

2009 ◽  
Vol 1216 ◽  
Author(s):  
Hao Wang ◽  
Akinori Tezuka ◽  
Hiroshi Ogawa ◽  
Tamio Ikeshoji
Keyword(s):  
Activation Energy ◽  
Hydrogen Atom ◽  
First Principles ◽  
Self Diffusion ◽  
First Principles Study ◽  
Hydrogen Vacancy

AbstractHydrogen vacancy effect on the activation energy for self-diffusion is investigated by NEB method. The path was calculated by moving a hydrogen atom from a nearby complex into the vacancy in another complex. Compared with the substitution enthalpy of hydrogen vacancy, the activation energy for self-diffusion is easier to achieve during the dehydrogenation process.

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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