First-principles study of hydrogen atom in interstitial sites of NiAl and Cr

Shang Jia-Xiang;  Yu Tan-Bo

doi:10.7498/aps.58.1179

First-principles study of hydrogen atom in interstitial sites of NiAl and Cr

Acta Physica Sinica ◽

10.7498/aps.58.1179 ◽

2009 ◽

Vol 58 (2) ◽

pp. 1179

Author(s):

Shang Jia-Xiang ◽

Yu Tan-Bo

Keyword(s):

Hydrogen Atom ◽

First Principles ◽

First Principles Study

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First principles study of hydrogen atom adsorption and diffusion on Pd3Ag(111) surface and in its subsurface

Surface Science ◽

10.1016/j.susc.2007.12.010 ◽

2008 ◽

Vol 602 (4) ◽

pp. 859-863 ◽

Cited By ~ 25

Author(s):

Nobuki Ozawa ◽

Nelson B. Arboleda ◽

Hiroshi Nakanishi ◽

Hideaki Kasai

Keyword(s):

Hydrogen Atom ◽

First Principles ◽

First Principles Study ◽

And Diffusion

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First-principles study of the micro-arrangement of hydrogen atom and electronic properties of LaNi4.5Fe0.5H0.5

Solid State Communications ◽

10.1016/j.ssc.2013.08.002 ◽

2013 ◽

Vol 171 ◽

pp. 34-39 ◽

Cited By ~ 1

Author(s):

Chuanyu Zhang ◽

Haoxin Fu ◽

Yiliang Liu ◽

Tao Gao

Keyword(s):

Hydrogen Atom ◽

Electronic Properties ◽

First Principles ◽

First Principles Study

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Separating B/N co-doped armchair graphene nanoribbons by hydrogen atom chains: Based on first-principles study

Diamond and Related Materials ◽

10.1016/j.diamond.2021.108399 ◽

2021 ◽

Vol 116 ◽

pp. 108399

Author(s):

Zhenhong Jiang ◽

Ruolan Wen ◽

Cheng Shao ◽

Jiaxu Liu ◽

Chenkang Rui ◽

...

Keyword(s):

Hydrogen Atom ◽

First Principles ◽

Graphene Nanoribbons ◽

First Principles Study ◽

Armchair Graphene Nanoribbons ◽

Co Doped ◽

Armchair Graphene

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First-Principles Study on Hydrogen Atom Hopping in NaAlH4

MRS Proceedings ◽

10.1557/proc-1216-w08-30 ◽

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.

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Stability and vibrational properties of the hydrogen atom for p-type AlN doped with group-II: a first-principles study

Journal of Semiconductors ◽

10.1088/1674-4926/31/6/062001 ◽

2010 ◽

Vol 31 (6) ◽

pp. 062001 ◽

Cited By ~ 1

Author(s):

Zhang Jianmin ◽

Xu Guigui ◽

Wu Qingyun ◽

Chen Zhigao ◽

Huang Zhigao

Keyword(s):

Hydrogen Atom ◽

First Principles ◽

Vibrational Properties ◽

First Principles Study ◽

Group Ii ◽

P Type

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First-principles study of the interstitial stability and microscopic diffusion mechanism of hydrogen atom in Zr, Ti elemental and ZrTi2 alloys

Materials Chemistry and Physics ◽

10.1016/j.matchemphys.2021.125549 ◽

2021 ◽

pp. 125549

Author(s):

Shuang Zhu ◽

Ruijie Zhang ◽

Lei Wan ◽

Yakun Guo ◽

Runyu Zhou ◽

...

Keyword(s):

Hydrogen Atom ◽

First Principles ◽

Diffusion Mechanism ◽

First Principles Study

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FIRST-PRINCIPLES STUDY OF MAGNETISM AND HALF-METALLIC PROPERTIES OF THE D0 QUATERNARY HEUSLER ALLOYS BANYO (Y = K, RB AND CS)

Письма в Журнал экспериментальной и теоретической физики ◽

10.31857/s123456782012006x ◽

2020 ◽

Vol 111 (11-12(6)) ◽

pp. 819-819

Author(s):

S. BENATMANE ◽

S. CHERID

Keyword(s):

First Principles ◽

Heusler Alloys ◽

Half Metallic ◽

First Principles Study ◽

Quaternary Heusler Alloys

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INSIGHT INTO STRUCTURAL, ELECTRONIC, MAGNETIC AND ELASTIC PROPERTIES OF FULL-HEUSLER ALLOYS CO2YPB (Y = TI, V, FE AND MO): A ﬁRST-PRINCIPLES STUDY

Письма в Журнал экспериментальной и теоретической физики ◽

10.31857/s123456782017005x ◽

2020 ◽

Vol 112 (5-6(9)) ◽

pp. 312-312

Author(s):

A. ZITOUNI ◽

G. REMIL ◽

B. BOUADJEMI ◽

W. BENSTAALI ◽

T. LANTRI ◽

...

Keyword(s):

Elastic Properties ◽

First Principles ◽

Heusler Alloys ◽

First Principles Study ◽

Full Heusler ◽

Full Heusler Alloys ◽

Insight Into

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First-Principles Study of Mn-rich Ni-Mn-Ga Alloys: Effect of Disorder on Martensitic Transformation

Shape Memory Alloys ◽

10.21741/9781644900017-22 ◽

2018 ◽

Keyword(s):

Martensitic Transformation ◽

First Principles ◽

First Principles Study ◽

Effect Of Disorder

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Strain tuned high thermal conductivity in boron phosphide at nanometer length scales – a first-principles study

Physical Chemistry Chemical Physics ◽

10.1039/d0cp03690k ◽

2020 ◽

Vol 22 (36) ◽

pp. 20914-20921 ◽

Cited By ~ 1

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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