scholarly journals Potential energy of hydrogen atom motion on Pd(111) surface and in subsurface: A first principles calculation

2007 ◽  
Vol 101 (12) ◽  
pp. 123530 ◽  
Author(s):  
Nobuki Ozawa ◽  
Tanglaw A. Roman ◽  
Hiroshi Nakanishi ◽  
Hideaki Kasai ◽  
Nelson B. Arboleda ◽  
...  
Keyword(s):  
Hydrogen Atom ◽  
Potential Energy ◽  
First Principles ◽  
First Principles Calculation ◽  
Atom Motion

First Principles Calculation of Hydrogen Embrittlement in Iron

2009 ◽  
Vol 417-418 ◽  
pp. 285-288 ◽  
Author(s):  
Noriyuki Takano
Keyword(s):  
Hydrogen Atom ◽  
Hydrogen Embrittlement ◽  
Total Energy ◽  
Cleavage Fracture ◽  
First Principles ◽  
Plasticity Theory ◽  
First Principles Calculation ◽  
Slip Model ◽  
Iron Single Crystal ◽  
Essential Problem

Hydrogen embrittlement in iron and steels has been studied for long years. Although a few mechanisms of it have been proposed, it has not been clearly understood yet. Especially, the decohesion theory and the hydrogen enhanced localized plasticity theory have been discussed in the center of attention. Hydrogen is considered to induce a cleavage fracture in the former, but enhance slips in the latter. It is essential problem which hydrogen induces cleavage or slip in hydrogen embrittlement. The purpose of the present paper is to clarify the effects of hydrogen in iron single crystal on the fracture or deformation using first principles calculation. In the cleavage model, the changes of total energy were estimated with a distance of a pair of {001} planes in a unit cell composed of 12 iron atoms and a hydrogen atom. In the slip model, the changes of total energy were estimated with a displacement of a few {110} layers toward <111> direction. Hydrogen reduces the total energy in the cleavage model, but does not change that in the slip model.

FIRST PRINCIPLES ANALYSIS ON HYDROGEN HOPPING IN LaNi5

2009 ◽  
Vol 08 (01n02) ◽  
pp. 49-52 ◽  
Author(s):  
AKINORI TEZUKA ◽  
HAO WANG ◽  
HIROSHI OGAWA ◽  
TAMIO IKESHOJI
Keyword(s):  
Activation Energy ◽  
Potential Energy ◽  
First Principles ◽  
First Principles Calculation ◽  
Elastic Band ◽  
Band Method ◽  
Atom Position

First principles calculation is performed in order to analyze hydrogen hopping between sites in LaNi 5. Potential energy map for hydrogen is calculated on the plane which contains hydrogen sites 6m, 12o, and 4h. Applying nudged elastic band method to 12o–12n′ hopping, its hopping path and activation energy are determined. The effect of Ni atom position relaxation is discussed.

scholarly journals An experimentally validated neural-network potential energy surface for H-atom on free-standing graphene in full dimensionality

2020 ◽  
Vol 22 (45) ◽  
pp. 26113-26120
Author(s):  
Sebastian Wille ◽  
Hongyan Jiang ◽  
Oliver Bünermann ◽  
Alec M. Wodtke ◽  
Jörg Behler ◽  
...  
Keyword(s):  
Neural Network ◽  
Hydrogen Atom ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
First Principles ◽  
Energy Surface ◽  
Free Standing

We present a first principles-quality neural-network potential energy surface describing interactions for a hydrogen atom with free-standing graphene.

Potential Energy of H2Dissociation and Adsorption on Pt(111) Surface: First-Principles Calculation

2007 ◽  
Vol 46 (7A) ◽  
pp. 4233-4237 ◽  
Author(s):  
Nelson B. Arboleda ◽  
Hideaki Kasai ◽  
Wilson A. Diño ◽  
Hiroshi Nakanishi
Keyword(s):  
Potential Energy ◽  
First Principles ◽  
First Principles Calculation

ADSORPTION PROPERTIES OF N2 ON Be(0001) SURFACE: A FIRST-PRINCIPLES CALCULATION

2010 ◽  
Vol 24 (09) ◽  
pp. 859-865 ◽  
Author(s):  
SHUANG-XI WANG ◽  
YU YANG ◽  
BO SUN ◽  
RONG-WU LI ◽  
SHAO-JUN LIU ◽  
...  
Keyword(s):  
Potential Energy ◽  
First Principles ◽  
Energy Barrier ◽  
Potential Energy Surfaces ◽  
Adsorption Properties ◽  
First Principles Calculation ◽  
Densities Of States ◽  
Electronic Densities ◽  
Automotive Catalytic Converters ◽  
Energy Surfaces

We study the adsorption properties of the N 2 molecule on the Be (0001) surface by calculating the potential energy surfaces and analyzing the electronic densities of states. It is found that the N 2 molecule cannot adsorb molecularly on the clean Be surface, and the dissociation energy barrier of N 2 is estimated to be as large as 4.10 eV. Our studies indicate that the Be surfaces cannot be used as N 2 cleaners, but might be used to drive out N 2 molecules in automotive catalytic converters.

A THEORETICAL STUDY OF BISTABILITY OF POLYDIACETYLENE: TCDU(poly(5,7-dodecadiyne-1,12-diyl-bis-phenylurethane)

2001 ◽  
Vol 15 (28n30) ◽  
pp. 3821-3824
Author(s):  
HIDEKI KATAGIRI ◽  
YUKIHIRO SHIMOI ◽  
SHUJI ABE
Keyword(s):  
Potential Energy ◽  
First Principles ◽  
Theoretical Study ◽  
Geometry Optimization ◽  
Optimization Procedure ◽  
Stable Structure ◽  
Type Structure ◽  
Potential Energy Curves ◽  
First Principles Calculation ◽  
Bond Lengths

We performed a first-principles calculation of typical polydiacetylene (PDA), TCDU (poly(5,7-dodecadiyne-1,12-diyl-bis-phenylurethane)). Potential energy curves (PEC's) as a function of two bond lengths of the backbone chain are presented. The present PEC's show that TCDU has only an acetylene-type stable structure and a butatriene-type structure is unstable, consistent with our previous calculations with a geometry optimization procedure. This result is in contrast to the case of a hypothetical hydrogen-substituted PDA where a butatriene-type structure is obtained as a meta-stable structure.

FIRST PRINCIPLES CALCULATION OF THE PHONON SPECTRA OF SOLIDS

1981 ◽  
Vol 42 (C6) ◽  
pp. C6-625-C6-627 ◽  
Author(s):  
P. E. Van Camp ◽  
V. E. Van Doren ◽  
J. T. Devreese
Keyword(s):  
First Principles ◽  
First Principles Calculation ◽  
Phonon Spectra
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