scholarly journals First principles investigation of interaction between interstitial hydrogen atom and Fe metal

2014 ◽  
Vol 63 (22) ◽  
pp. 227101
Author(s):  
Zhang Feng-Chun ◽  
Li Chun-Fu ◽  
Wen Ping ◽  
Luo Qiang ◽  
Ran Zeng-Ling
Keyword(s):  
Hydrogen Atom ◽  
First Principles ◽  
Interstitial Hydrogen

First-principles insights into role of hydrogen atom in black titania

2017 ◽  
Vol 139 ◽  
pp. 84-88 ◽  
Author(s):  
S. Samaneh Ataei ◽  
S. Javad Hashemifar ◽  
Mohammad Reza Mohammadizadeh
Keyword(s):  
Hydrogen Atom ◽  
First Principles

scholarly journals First principles DFT study of interstitial hydrogen and oxygen atoms in the MAX phase Ti2AlN

RSC Advances ◽  
2017 ◽  
Vol 7 (60) ◽  
pp. 37852-37857 ◽  
Author(s):  
Francesco Colonna ◽  
Christian Elsässer
Keyword(s):  
Ab Initio ◽  
Corrosion Protection ◽  
First Principles ◽  
Dft Study ◽  
Max Phase ◽  
Oxygen Absorption ◽  
Protection Potential ◽  
And Diffusion ◽  
Interstitial Hydrogen ◽  
Oxygen Atoms

We model hydrogen and oxygen absorption and diffusion in Ti2AlN via ab initio simulations to assess its corrosion protection potential.

Investigation of hydrogen diffusion behavior in 12Cr2Mo1R(H) steel by electrochemical tests and first-principles calculation

2021 ◽  
Vol ahead-of-print (ahead-of-print) ◽  
Author(s):  
Xiang Qiu ◽  
Kun Zhang ◽  
Qin Kang ◽  
Yicheng Fan ◽  
Hongyu San ◽  
...  
Keyword(s):  
Activation Energy ◽  
Diffusion Coefficient ◽  
Hydrogen Atom ◽  
Hydrogen Embrittlement ◽  
First Principles ◽  
Hydrogen Diffusion ◽  
First Principles Calculations ◽  
Content Type ◽  
Diffusion Behavior ◽  
Hydrogen Diffusion Coefficient

Purpose This paper aims to study the mechanism of hydrogen embrittlement in 12Cr2Mo1R(H) steel, which will help to provide valuable information for the subsequent hydrogen embrittlement research of this kind of steel, so as to optimize the processing technology and take more appropriate measures to prevent hydrogen damage. Design/methodology/approach The hydrogen diffusion coefficient of 12Cr2Mo1R(H) steel was measured by the hydrogen permeation technique of double electrolytic cells. Moreover, the influence of hydrogen traps in the material and experimental temperature on hydrogen diffusion behavior was discussed. The first-principles calculations based on density functional theory were used to study the occupancy of H atoms in the bcc-Fe cell, the diffusion path and the interaction with vacancy defects. Findings The results revealed that the logarithm of the hydrogen diffusion coefficient of the material has a linear relationship with the reciprocal of temperature and the activation energy of hydrogen atom diffusion in 12Cr2Mo1R(H) steel is 23.47 kJ/mol. H atoms stably exist in the nearly octahedral interstices in the crystal cell with vacancies. In addition, the solution of Cr/Mo alloy atom does not change the lowest energy path of H atom, but increases the diffusion activation energy of hydrogen atom, thus hindering the diffusion of hydrogen atom. Cr/Mo and vacancy have a synergistic effect on inhibiting the diffusion of H atoms in α-Fe. Originality/value This article combines experiments with first-principles calculations to explore the diffusion behavior of hydrogen in 12Cr2Mo1R(H) steel from the macroscopic and microscopic perspectives, which will help to establish a calculation model with complex defects in the future.

scholarly journals Relationship between the Behavior of Hydrogen and Hydrogen Bubble Nucleation in Vanadium

Materials ◽  
2020 ◽  
Vol 13 (2) ◽  
pp. 322
Author(s):  
Zhengxiong Su ◽  
Sheng Wang ◽  
Chenyang Lu ◽  
Qing Peng
Keyword(s):  
Hydrogen Atom ◽  
First Principles ◽  
Bound States ◽  
Hydrogen Molecule ◽  
Vacancy Cluster ◽  
Bubble Nucleation ◽  
Hydrogen Bubble ◽  
First Principles Calculations ◽  
Hydrogen Atoms ◽  
Macroscopic Deformation

Hydrogen plays a significant role in the microstructure evolution and macroscopic deformation of materials, causing swelling and surface blistering to reduce service life. In the present work, the atomistic mechanisms of hydrogen bubble nucleation in vanadium were studied by first-principles calculations. The interstitial hydrogen atoms cannot form significant bound states with other hydrogen atoms in bulk vanadium, which explains the absence of hydrogen self-clustering from the experiments. To find the possible origin of hydrogen bubble in vanadium, we explored the minimum sizes of a vacancy cluster in vanadium for the formation of hydrogen molecule. We show that a freestanding hydrogen molecule can form and remain relatively stable in the center of a 54-hydrogen atom saturated 27-vacancy cluster.

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 study of defects and carrier compensation in semiconductor radiation detector materials

2009 ◽  
Vol 1164 ◽  
Author(s):  
Mao-Hua Du ◽  
Hiroyuki Takenaka ◽  
David Joseph Singh
Keyword(s):  
Hydrogen Atom ◽  
Fermi Level ◽  
First Principles ◽  
Radiation Detector ◽  
Defect Engineering ◽  
Fermi Level Pinning ◽  
Excellent Candidate ◽  
Anion Site ◽  
Defects And Impurities ◽  
Detector Materials

AbstractWe discuss defect engineering strategies in radiation detector materials. The goal is to increase resistivity by defect-induced Fermi level pinning without causing defect-induced reductions in the carrier drifting length. We show calculated properties of various intrinsic defects and impurities in CdTe. We suggest that the defect complex of a hydrogen atom and an isovalent impurity on an anion site may be an excellent candidate in many semiconductors for Fermi level pinning without carrier trapping.

First Principles Studies on the Interaction of a Hydrogen Atom with a Single-Walled Carbon Nanotube

2003 ◽  
Vol 42 (Part 1, No. 7B) ◽  
pp. 4626-4629 ◽  
Author(s):  
Yoshio Miura ◽  
Hideaki Kasai ◽  
Wilson Agerico Diño ◽  
Hiroshi Nakanishi ◽  
Tsuyoshi Sugimoto
Keyword(s):  
Carbon Nanotube ◽  
Hydrogen Atom ◽  
First Principles ◽  
Single Walled Carbon Nanotube ◽  
Single Walled Carbon
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