Tritium diffusion in a Li2TiO3 crystal terminated with the (001) surface from first-principles calculations

2020 ◽  
Vol 22 (46) ◽  
pp. 27206-27213
Author(s):  
Jin-Yang Su ◽  
Wen Yang ◽  
Jia-Hong Zhu ◽  
Wei-Hua Wang ◽  
Kun Li ◽  
...  
Keyword(s):  
First Principles ◽  
Energy Barrier ◽  
First Principles Calculations ◽  
Tritium Atom

The tritium atom would overcome an energy barrier of about 1.56 eV to hop from the inside of the Li2TiO3 crystal to the (001) surface and diffuse preferentially along the [100] direction on the surface.

First Principles Calculations on Lithium Diffusion near Surface and in Bulk of Fe-doped LiCoPO4

2021 ◽  
Author(s):  
Kuan-Ching Wu ◽  
Chieh-Ming Hsieh ◽  
Bor Kae Chang
Keyword(s):  
Cathode Material ◽  
Lithium Ion Batteries ◽  
High Voltage ◽  
First Principles ◽  
Energy Barrier ◽  
Lithium Ion ◽  
First Principles Calculations ◽  
Near Surface ◽  
Lithium Diffusion ◽  
Olivine Phosphate

The olivine phosphate LiCoPO4 is a prospective cathode material in high voltage lithium ion batteries. During lithium diffusion, the ions must overcome diffusion energy barrier near the surface and in...

scholarly journals First-principles calculations of the energy barrier to dislocation motion in Si and GaAs

1995 ◽  
Vol 51 (19) ◽  
pp. 13138-13145 ◽  
Author(s):  
S. Öberg ◽  
P. K. Sitch ◽  
R. Jones ◽  
M. I. Heggie
Keyword(s):  
First Principles ◽  
Energy Barrier ◽  
Dislocation Motion ◽  
First Principles Calculations

scholarly journals Surface localized magnetism in transition metal doped alumina

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Erik C. Nykwest ◽  
Dennis Trujillo ◽  
S. Pamir Alpay
Keyword(s):  
Transition Metals ◽  
Data Storage ◽  
First Principles ◽  
Energy Barrier ◽  
Magnetic Moments ◽  
First Principles Calculations ◽  
Structural Ceramic ◽  
Surface Functionality ◽  
Metal Doped ◽  
Novel Applications

AbstractAlumina is a structural ceramic that finds many uses in a broad range of applications. It is widely employed in the aerospace and biomedical sectors due to its stability at high temperatures and in harsh chemical environments. Here, we show that magnetism can be induced at alumina surfaces by doping with 3d transition metals. We analyze the electronic structure, spin magnetic moments, and spin density of $$\alpha $$ α -Al$$_{2}$$ 2 O$$_{3}$$ 3 as a function of both dopant species (Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu) and depth using first principles calculations. Our results show that all dopants, with the exception of Sc, produce magnetic moments that are concentrated to the surface of alumina with varying degrees of delocalization. It is seen that all of the dopants are at least meta-stable on the surface and must overcome an energy barrier of 0.19–1.14 eV in order to diffuse from the surface into the bulk. As a result of judiciously doping with select 3d transition metals the surface of alumina can be made magnetic. This could lead to novel applications in data storage, catalysis, and biomedical engineering through an added surface functionality.

The effect of protons on the Mg2+ migration in an α-V2O5 cathode for magnesium batteries: a first-principles investigation

2019 ◽  
Vol 21 (14) ◽  
pp. 7406-7411 ◽  
Author(s):  
Dixing Ni ◽  
Jing Shi ◽  
Wan Xiong ◽  
Shuying Zhong ◽  
Bo Xu ◽  
...  
Keyword(s):  
First Principles ◽  
Energy Barrier ◽  
First Principles Calculations ◽  
Ion Diffusion ◽  
Magnesium Batteries

Via first-principles calculations, we showed that the Mg-ion diffusion energy barrier in α-V2O5 can be substantially decreased through hydrogenation.

scholarly journals Predicting Intrinsic Antiferromagnetic and Ferroelastic MnF4 monolayer with Controllable Magnetization

2021 ◽  
Author(s):  
Shaowen Xu ◽  
Fanhao Jia ◽  
xuli cheng ◽  
Wei Ren
Keyword(s):  
First Principles ◽  
Energy Barrier ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Multiferroic Materials ◽  
Miniaturized Devices

Two-dimensional multiferroic materials with controllable magnetism have promising prospects in miniaturized devices. By performing first-principles calculations, we predict that MnF4 monolayer is a ferroelastic semiconductor with an energy barrier ~160...

Atomic and electronic structure of superionic solid electrolyte Li10GeP2S12

2012 ◽  
Vol 1440 ◽  
Author(s):  
Ka Xiong ◽  
Roberto Longo Pazos ◽  
Kyeongjae Cho
Keyword(s):  
Electronic Structure ◽  
Solid Electrolyte ◽  
Band Gap ◽  
Electronic Properties ◽  
First Principles ◽  
Energy Barrier ◽  
Ion Conductivity ◽  
First Principles Calculations ◽  
Interstitial Diffusion ◽  
Atomic And Electronic Structure

ABSTRACTWe investigate the electronic structure of interstitial Li and Li vacancy in Li10GeP2S12 by first principles calculations. We find that the Li vacancy and interstitial Li+ ion do not introduce states in the band gap hence they do not deteriorate the electronic properties of Li10GeP2S12. The energy barrier for Li interstitial diffusion in Li10GeP2S12 is estimated to be 1.4 eV, which is much larger than that of the Li vacancy in Li10GeP2S12. This fact suggests that the ion conductivity arises from the migration of Li vacancy.

Electronic Structure and X-ray Absorption Spectra of Rutile TiO2 Using First-Principles Calculations

2014 ◽  
Vol 52 (12) ◽  
pp. 1025-1029
Author(s):  
Min-Wook Oh ◽  
Tae-Gu Kang ◽  
Byungki Ryu ◽  
Ji Eun Lee ◽  
Sung-Jae Joo ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Absorption Spectra ◽  
First Principles ◽  
First Principles Calculations ◽  
Rutile Tio2 ◽  
X Ray ◽  
X Ray Absorption

To Bend or Not to Bend, the Dilemma of Multiple Bonds

2019 ◽  
Author(s):  
Michele Pizzocchero ◽  
Matteo Bonfanti ◽  
Rocco Martinazzo
Keyword(s):  
First Principles ◽  
2D Materials ◽  
Main Group ◽  
First Principles Calculations ◽  
Group 14 ◽  
Multiple Bonds ◽  
Main Group Elements ◽  
Structural Distortions

The manuscript addresses the issue of the structural distortions occurring at multiple bonds between high main group elements, focusing on group 14. These distortions are known as trans-bending in silenes, disilenes and higher group analogues, and buckling in 2D materials likes silicene and germanene. A simple but correlated \sigma + \pi model is developed and validated with first-principles calculations, and used to explain the different behaviour of second- and higher- row elements.

Thermodynamic Stability of Hexagonal and Rhombohedral Bn at Cvd Conditions from Van der Waals Corrected First Principles Calculations

2019 ◽  
Author(s):  
Henrik Pedersen ◽  
Björn Alling ◽  
Hans Högberg ◽  
Annop Ektarawong
Keyword(s):  
Thin Films ◽  
Thermodynamic Stability ◽  
First Principles ◽  
Thermal Equilibrium ◽  
Density Functional ◽  
Van Der Waals ◽  
Chemical Vapor ◽  
First Principles Calculations ◽  
Functional Theory ◽  
The Stability

Thin films of boron nitride (BN), particularly the sp<sup>2</sup>-hybridized polytypes hexagonal BN (h-BN) and rhombohedral BN (r-BN) are interesting for several electronic applications given band gaps in the UV. They are typically deposited close to thermal equilibrium by chemical vapor deposition (CVD) at temperatures and pressures in the regions 1400-1800 K and 1000-10000 Pa, respectively. In this letter, we use van der Waals corrected density functional theory and thermodynamic stability calculations to determine the stability of r-BN and compare it to that of h-BN as well as to cubic BN and wurtzitic BN. We find that r-BN is the stable sp<sup>2</sup>-hybridized phase at CVD conditions, while h-BN is metastable. Thus, our calculations suggest that thin films of h-BN must be deposited far from thermal equilibrium.

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