Self-trapping and diffusion of hydrogen in Nb and Ta from first principles

Per G. Sundell; Göran Wahnström

doi:10.1103/physrevb.70.224301

Self-trapping and diffusion of hydrogen in Nb and Ta from first principles

Physical Review B ◽

10.1103/physrevb.70.224301 ◽

2004 ◽

Vol 70 (22) ◽

Cited By ~ 35

Author(s):

Per G. Sundell ◽

Göran Wahnström

Keyword(s):

First Principles ◽

Self Trapping ◽

And Diffusion ◽

Diffusion Of Hydrogen

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Effects of substitutional Mo and Cr on site occupation and diffusion of hydrogen in the β-phase vanadium hydride by first principles calculations

Theoretical Chemistry Accounts ◽

10.1007/s00214-018-2405-y ◽

2019 ◽

Vol 138 (1) ◽

Cited By ~ 1

Author(s):

Thi Viet Bac Phung ◽

Hiroshi Ogawa ◽

Van An Dinh ◽

Oanh Hoang Nguyen ◽

Yoji Shibutani ◽

...

Keyword(s):

First Principles ◽

First Principles Calculations ◽

Site Occupation ◽

Β Phase ◽

And Diffusion ◽

Diffusion Of Hydrogen ◽

Vanadium Hydride

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Adsorption, dissociation and diffusion of hydrogen on the ZrCo surface and subsurface: A comprehensive study using first principles approach

Applied Surface Science ◽

10.1016/j.apsusc.2017.06.012 ◽

2017 ◽

Vol 422 ◽

pp. 394-405 ◽

Cited By ~ 15

Author(s):

D. Chattaraj ◽

Nandha Kumar ◽

Prasenjit Ghosh ◽

C. Majumder ◽

Smruti Dash

Keyword(s):

First Principles ◽

And Diffusion ◽

Diffusion Of Hydrogen ◽

Comprehensive Study

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First principles calculations of the adsorption and diffusion of hydrogen on Fe(100) surface and in the bulk

Catalysis Today ◽

10.1016/j.cattod.2005.04.010 ◽

2005 ◽

Vol 105 (1) ◽

pp. 44-65 ◽

Cited By ~ 68

Author(s):

Dan C. Sorescu

Keyword(s):

First Principles ◽

First Principles Calculations ◽

And Diffusion ◽

Diffusion Of Hydrogen

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Penetration and diffusion of hydrogen in Mg2Ni: A first-principles investigation

International Journal of Hydrogen Energy ◽

10.1016/j.ijhydene.2016.09.218 ◽

2017 ◽

Vol 42 (5) ◽

pp. 3097-3105 ◽

Cited By ~ 5

Author(s):

Guang-Xu Li ◽

Zhi-Qiang Lan ◽

Yu-Sheng Tseng ◽

Wen-Zheng Zhou ◽

Jin Guo ◽

...

Keyword(s):

First Principles ◽

And Diffusion ◽

Diffusion Of Hydrogen

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Structure, stability and diffusion of hydrogen in tungsten: A first-principles study

Journal of Nuclear Materials ◽

10.1016/j.jnucmat.2009.01.277 ◽

2009 ◽

Vol 390-391 ◽

pp. 1032-1034 ◽

Cited By ~ 100

Author(s):

Yue-Lin Liu ◽

Ying Zhang ◽

G.-N. Luo ◽

Guang-Hong Lu

Keyword(s):

First Principles ◽

Structure Stability ◽

First Principles Study ◽

And Diffusion ◽

Diffusion Of Hydrogen

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Dissolution and diffusion of hydrogen in a molybdenum grain boundary: A first-principles investigation

Computational Materials Science ◽

10.1016/j.commatsci.2015.02.049 ◽

2015 ◽

Vol 102 ◽

pp. 243-249 ◽

Cited By ~ 7

Author(s):

Lu Sun ◽

Shuo Jin ◽

Hong-Bo Zhou ◽

Ying Zhang ◽

Guang-Hong Lu

Keyword(s):

Grain Boundary ◽

First Principles ◽

And Diffusion ◽

Diffusion Of Hydrogen

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Site preference and diffusion of hydrogen during hydrogenation of Mg: A first-principles study

International Journal of Hydrogen Energy ◽

10.1016/j.ijhydene.2015.12.157 ◽

2016 ◽

Vol 41 (5) ◽

pp. 3508-3516 ◽

Cited By ~ 9

Author(s):

Jinghua Xin ◽

Jianchuan Wang ◽

Yong Du ◽

Lixian Sun ◽

Baiyun Huang

Keyword(s):

First Principles ◽

Site Preference ◽

First Principles Study ◽

And Diffusion ◽

Diffusion Of Hydrogen

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Effects of Mo alloying on stability and diffusion of hydrogen in the Nb16H phase: a first-principles investigation

RSC Advances ◽

10.1039/c9ra03401c ◽

2019 ◽

Vol 9 (34) ◽

pp. 19495-19500 ◽

Cited By ~ 3

Author(s):

Dianhui Wang ◽

Yang Wu ◽

Zhenzhen Wan ◽

Feng Wang ◽

Zhongmin Wang ◽

...

Keyword(s):

Mechanical Properties ◽

Structural Stability ◽

First Principles ◽

Hydrogen Diffusion ◽

First Principles Calculations ◽

Elastic Band ◽

Diffusion Behavior ◽

Band Method ◽

And Diffusion ◽

Diffusion Of Hydrogen

First-principles calculations and climbing-image nudged elastic band method were used to investigate the effects of Mo alloying on the structural stability, mechanical properties, and hydrogen-diffusion behavior of Nb.

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First Principles Investigation Of Charge State And Diffusion Of Hydrogen In Icosahedral Ti-Zr-Ni Alloy

10.1063/1.2213066 ◽

2006 ◽

Author(s):

A. Yu. Morozov

Keyword(s):

Charge State ◽

First Principles ◽

Ni Alloy ◽

And Diffusion ◽

Diffusion Of Hydrogen

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Adsorption and diffusion of hydrogen and oxygen in FCC-Co: a first-principles study

Physical Chemistry Chemical Physics ◽

10.1039/c7cp07208b ◽

2017 ◽

Vol 19 (48) ◽

pp. 32404-32411 ◽

Cited By ~ 7

Author(s):

Wusong Liu ◽

Naihua Miao ◽

Linggang Zhu ◽

Jian Zhou ◽

Zhimei Sun

Keyword(s):

First Principles ◽

First Principles Study ◽

Adsorption Of Hydrogen ◽

And Diffusion ◽

Diffusion Of Hydrogen

We calculated the adsorption of hydrogen and oxygen on a Co surface and diffusion from the surface into sub-layers and the bulk.

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