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

The hydrogen blistering phenomenon is one of the key issues for the target station of the accelerator-based neutron source. In the present study, the effect of monovacancies and divacancies defects on the solution, clustering and diffusion behaviors of H impurity in fcc-Pd were studied through first principles calculations. Our calculations prove that vacancies behave as an effective sink for H impurities. We found that, although the H-trap efficiency of the larger vacancy defect was reduced, its H-trap ability strengthened. There is a short-ranged area around the vacancy defects in which H impurities tend to diffuse to vacancy defects, gather and form hydrogen bubbles. Therefore, the characteristic of large vacancy defects formation in materials should be considered when screening anti-blistering materials for neutron-producing targets or when designing radiation resistant composite materials.

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

RSC Advances ◽

10.1039/c8ra06768f ◽

2018 ◽

Vol 8 (62) ◽

pp. 35735-35743 ◽

Cited By ~ 4

Author(s):

Xiaolu Zhu ◽

Canglong Wang ◽

Jiajia Liu ◽

Xingming Zhang ◽

Huiqiu Deng ◽

...

Keyword(s):

First Principles ◽

First Principles Calculations ◽

Diffusion Behavior ◽

Work First ◽

And Diffusion ◽

Insight Into

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.

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A DFT investigation of the role of oxygen vacancies on the structural, electronic and magnetic properties of ATiO3 (A = Mn, Fe, Ni) multiferroic materials

Physical Chemistry Chemical Physics ◽

10.1039/c8cp04443k ◽

2018 ◽

Vol 20 (45) ◽

pp. 28382-28392 ◽

Cited By ~ 6

Author(s):

R. A. P. Ribeiro ◽

E. Longo ◽

J. Andrés ◽

S. R. de Lazaro

Keyword(s):

Magnetic Properties ◽

First Principles ◽

Oxygen Vacancies ◽

First Principles Calculations ◽

Deep Insight ◽

Multiferroic Materials ◽

Multiferroic Properties ◽

Surface Models ◽

Insight Into

In order to achieve deep insight into the multiferroic behavior and electronic properties of intrinsic oxygen vacancies in ATiO3 (A = Mn, Fe, Ni), first-principles calculations were carried out for bulk and non-polar (110) surface models, showing that controlling oxygen vacancies can be a valuable strategy to tailor the multiferroic properties.

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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.

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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.

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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

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First-principles study of Ni adatom migration on graphene with vacancies

RSC Advances ◽

10.1039/c9ra00999j ◽

2019 ◽

Vol 9 (33) ◽

pp. 18823-18834

Author(s):

E. E. Hernández-Vázquez ◽

F. Munoz ◽

S. López-Moreno ◽

J. L. Morán-López

Keyword(s):

First Principles ◽

First Principles Calculations ◽

P Adsorption ◽

First Principles Study ◽

And Diffusion

Adsorption and diffusion of Ni atom over graphene with a vacancy were studied using first-principles calculations.

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Insight into the influence of alloying elements on mechanical and thermodynamic properties of Nb3Si: A first-principles calculations

Journal of Materials Research ◽

10.1557/jmr.2017.289 ◽

2017 ◽

Vol 32 (19) ◽

pp. 3642-3649 ◽

Cited By ~ 4

Author(s):

Yong Pan ◽

Yuanhua Lin

Keyword(s):

Thermodynamic Properties ◽

First Principles ◽

Alloying Elements ◽

First Principles Calculations ◽

Image Position ◽

Insight Into

Abstract

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A Computational and Experimental Investigation of the Phonon and Optical Properties of Au2P3

Materials ◽

10.3390/ma12040555 ◽

2019 ◽

Vol 12 (4) ◽

pp. 555 ◽

Cited By ~ 1

Author(s):

Michael Snure ◽

Timothy Prusnick ◽

Elisabeth Bianco ◽

Stefan Badescu

Keyword(s):

Band Structure ◽

First Principles ◽

Theoretical Study ◽

Narrow Band ◽

Low Frequency ◽

Future Research ◽

First Principles Calculations ◽

Raman Analysis ◽

Raman Modes ◽

Insight Into

In a combined experimental and theoretical study of gold phosphide (Au2P3), we investigate its vibrational properties, band structure, and dielectric properties, providing new insight into the properties of this underexplored material. Using a simple synthesis route, Au2P3 thin films were produced, enabling the first reported Raman analysis of this material. Coupled with first-principles calculations of these Raman modes, this analysis reveals that low-frequency vibrations are due to Au or mixed Au to P, and at higher frequencies, they are due to P vibrations. Further band structure and dielectric calculations reveal Au2P3 to be a narrow band (0.16 eV) indirect semiconductor. This work helps to fill major gaps in our understanding of key properties in this material that will benefit future research in this field.

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