Retention and diffusion of transmutation H and He atoms in Be12Ti: first-principles calculations

In this work, first-principles calculations were conducted to gain insight into the retention and diffusion behavior of transmutation H and He atoms in Be12Ti.

Download Full-text

Barrier to Migration of the Intrinsic Defects in Silicon in Different Charged System Using First-principles Calculations

MRS Proceedings ◽

10.1557/proc-864-e9.17 ◽

2005 ◽

Vol 864 ◽

Cited By ~ 1

Author(s):

Jinyu Zhang

Keyword(s):

Density Functional Theory ◽

First Principles ◽

Density Functional ◽

First Principles Calculations ◽

Generalized Gradient ◽

Functional Theory ◽

Diffusion Behavior ◽

Generalized Gradient Approximation ◽

Charged System ◽

And Diffusion

AbstractUsing density functional theory (DFT) calculations within the generalized gradient approximation (GGA), we have investigated the structure, energies and diffusion behavior of Si defects including interstitial, vacancy, FFCD and divacancy in various charged states.

Download Full-text

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.

Download Full-text

Distribution and self-assisted diffusion of Be and Mg impurities in ZnO

Physical Chemistry Chemical Physics ◽

10.1039/c6cp03256g ◽

2016 ◽

Vol 18 (29) ◽

pp. 19631-19636 ◽

Cited By ~ 2

Author(s):

Dingyu Yong ◽

Haiyan He ◽

Zikang Tang ◽

Bicai Pan

Keyword(s):

First Principles ◽

First Principles Calculations ◽

Deep Insight ◽

And Diffusion ◽

Insight Into ◽

Diffusion Behaviors

By performing first-principles calculations, a deep insight into the distribution and diffusion behaviors of Be and Mg impurities in ZnO is provided.

Download Full-text

Doped graphenes as anodes with large capacity for lithium-ion batteries

Journal of Materials Chemistry A ◽

10.1039/c6ta04350j ◽

2016 ◽

Vol 4 (35) ◽

pp. 13407-13413 ◽

Cited By ~ 35

Author(s):

Liujiang Zhou ◽

Z. F. Hou ◽

Bo Gao ◽

Thomas Frauenheim

Keyword(s):

Lithium Ion Batteries ◽

First Principles ◽

Lithium Ion ◽

Doping Effect ◽

Chemical Doping ◽

First Principles Calculations ◽

Large Capacity ◽

And Diffusion ◽

Li Storage

To understand the chemical doping effect on the lithium (Li) storage of graphene, we have performed first-principles calculations to study the adsorption and diffusion of Li adatoms on boron (B)- and nitrogen (N)-doped graphenes, which include individual and paired B (and N) dopants in graphene.

Download Full-text

Comparative Studies on VS2 Bilayer and VS2/Graphene Heterostructure as the Anodes of Li Ion Battery

Key Engineering Materials ◽

10.4028/www.scientific.net/kem.894.61 ◽

2021 ◽

Vol 894 ◽

pp. 61-66

Author(s):

Rui Zhi Dong

Keyword(s):

Binding Energy ◽

Diffusion Barrier ◽

First Principles ◽

Electronic Devices ◽

Lithium Ion ◽

First Principles Calculations ◽

Li Ion Batteries ◽

Capacity Loss ◽

Li Ion ◽

And Diffusion

Due to the development of various mobile electronic devices, such as electric vehicles, rechargeable ion batteries are becoming more and more important. However, the current commercial lithium-ion batteries have obvious defects, including poor safety from Li dendrite and flammable electrolyte, quick capacity loss and low charging and discharging rate. It is very important to find a better two-dimensional material as the anode of the battery to recover the disadvantages. In this paper, first principles calculations are used to explore the performances of VS2 bilayer and VS2 / graphene heterostructure as the anodes of Li ion batteries. Based on the calculation of the valences, binding energy, intercalation voltage, charge transfer and diffusion barrier of Li, it is found that the latter can be used as a better anode material from the perspective of insertion voltage and binding energy. At the same time, the former one is better in terms of diffusion barrier. Our study provides a comprehensive understanding on VS2 based 2D anodes.

Download Full-text

Insight into adsorption mechanism of water on tricalcium silicate from first-principles calculations

Cement and Concrete Research ◽

10.1016/j.cemconres.2021.106684 ◽

2022 ◽

Vol 152 ◽

pp. 106684

Author(s):

Yunjian Li ◽

Haoqiang Ai ◽

Kin Ho Lo ◽

Youchao Kong ◽

Hui Pan ◽

...

Keyword(s):

First Principles ◽

Adsorption Mechanism ◽

Tricalcium Silicate ◽

First Principles Calculations ◽

Insight Into

Download Full-text

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

Anti-Corrosion Methods and Materials ◽

10.1108/acmm-01-2021-2429 ◽

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.

Download Full-text