First-principles study on mono-vacancy self diffusion and recovery in tungsten crystal

2016 ◽  
Vol 109-111 ◽  
pp. 569-573 ◽  
Author(s):  
Shu long Wen ◽  
Ji ming Chen ◽  
Xiang Liu ◽  
Hao Zhu ◽  
Hong yan Chang ◽  
...  
Keyword(s):  
First Principles ◽  
Self Diffusion ◽  
First Principles Study ◽  
Tungsten Crystal

First-principles study of self-diffusion in hcp Mg and Zn

2010 ◽  
Vol 50 (2) ◽  
pp. 301-307 ◽  
Author(s):  
S. Ganeshan ◽  
L.G. Hector ◽  
Z.-K. Liu
Keyword(s):  
First Principles ◽  
Self Diffusion ◽  
First Principles Study

A first-principles study of self-diffusion coefficients of fcc Ni

2014 ◽  
Vol 86 ◽  
pp. 17-23 ◽  
Author(s):  
Chelsey Z. Hargather ◽  
Shun-Li Shang ◽  
Zi-Kui Liu ◽  
Y. Du
Keyword(s):  
First Principles ◽  
Diffusion Coefficients ◽  
Self Diffusion ◽  
First Principles Study

Vacancies and Vacancy-Mediated Self Diffusion in Cr2O3: A First-Principles Study

2017 ◽  
Vol 121 (3) ◽  
pp. 1817-1831 ◽  
Author(s):  
Bharat Medasani ◽  
Maria L. Sushko ◽  
Kevin M. Rosso ◽  
Daniel K. Schreiber ◽  
Stephen M. Bruemmer
Keyword(s):  
First Principles ◽  
Self Diffusion ◽  
First Principles Study

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.

scholarly journals Temperature-induced phase transition and Li self-diffusion in Li2C2 : A first-principles study

2019 ◽  
Vol 3 (2) ◽  
Author(s):  
Stanislav Filippov ◽  
Johan Klarbring ◽  
Ulrich Häussermann ◽  
Sergei I. Simak
Keyword(s):  
Phase Transition ◽  
First Principles ◽  
Self Diffusion ◽  
First Principles Study

scholarly journals A comprehensive first-principles study of pure elements: Vacancy formation and migration energies and self-diffusion coefficients

2016 ◽  
Vol 109 ◽  
pp. 128-141 ◽  
Author(s):  
Shun-Li Shang ◽  
Bi-Cheng Zhou ◽  
William Y. Wang ◽  
Austin J. Ross ◽  
Xuan L. Liu ◽  
...  
Keyword(s):  
First Principles ◽  
Diffusion Coefficients ◽  
Vacancy Formation ◽  
Self Diffusion ◽  
First Principles Study ◽  
And Migration
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