First-principles study of point defect diffusion in CoMn2O4 crystal
H Zhang, MH Wang, KR Ma, K Li, VR Misko, W Yang - Electrochimica Acta, 2023 - Elsevier
The conductivity of spinel coating on metallic interconnects is of great significance for solid
oxide fuel cells. Here, we develop a thorough theoretical study on the point defect diffusion …
oxide fuel cells. Here, we develop a thorough theoretical study on the point defect diffusion …
Computational modelling of adsorption and diffusion properties of CO 2 and CH 4 in ZIF-8 for gas separation applications: a density functional theory approach
Understanding of zeolitic imidazolate framework-8 (ZIF-8) interaction with different gas
molecules is crucial when ZIF-8 is used in gas separation. Computational studies based on …
molecules is crucial when ZIF-8 is used in gas separation. Computational studies based on …
Synthesis and Structural and Strength Properties of xLi2ZrO3-(1-x)MgO Ceramics—Materials for Blankets
DI Shlimas, DB Borgekov, AL Kozlovskiy, MV Zdorovets - Materials, 2023 - mdpi.com
The article considers the effect of do** with magnesium oxide (MgO) on changes in the
properties of lithium-containing ceramics based on lithium metazirconate (Li2ZrO3). There is …
properties of lithium-containing ceramics based on lithium metazirconate (Li2ZrO3). There is …
Aqueous tape casting of lithium metazirconate (Li2ZrO3) thin sheets
Abstract Tape cast Li 2 ZrO 3 thin sheets were successfully made from aqueous
suspensions with 30 vol% solid loading, using 0.5 wt% of ammonium polyacrylate and 0.2 …
suspensions with 30 vol% solid loading, using 0.5 wt% of ammonium polyacrylate and 0.2 …
First principles density functional theory study of tritium species adsorption on Ni (111) surface and diffusion in nickel-sublayer for tritium storage
The nickel-plated zircaloy-4 is used as a tritium (3H) getter in the tritium-producing burnable
absorber rods (TPBARs) to capture 3H produced in the 6Li-riched annular γ-LiAlO2 pellet …
absorber rods (TPBARs) to capture 3H produced in the 6Li-riched annular γ-LiAlO2 pellet …
Study of Phase Formation Processes in Li2ZrO3 Ceramics Obtained by Mechanochemical Synthesis
MV Zdorovets, AL Kozlovskiy, B Abyshev… - Crystals, 2021 - mdpi.com
The article is dedicated to the study of the phase formation processes in Li2ZrO3 ceramics
obtained by the method of solid phase synthesis. Interest in these types of ceramics is due to …
obtained by the method of solid phase synthesis. Interest in these types of ceramics is due to …
High pressure phase transition and its influence on structural, mechanical properties and elastic anisotropy of Li2C2: An ab-initio study
S Gorai, A Ray, S Mandal - Materials Today Communications, 2024 - Elsevier
Abstract Lithium carbide (Li 2 C 2), a promising tritium breeding material with potential
applications in magnetic confinement-based fusion reactor blankets, has drawn significant …
applications in magnetic confinement-based fusion reactor blankets, has drawn significant …
The study of structural, electrochemical and optical properties of Li2ZrN2 cathode material for Li-ion battery: an Ab-initio calculations
A Erraji, R Masrour - Journal of Solid State Electrochemistry, 2024 - Springer
The structural, electronic, and optical properties of Li2ZrN2 compound have been
investigated using first-principles calculations based on density functional theory (DFT) …
investigated using first-principles calculations based on density functional theory (DFT) …
Study on the optical spectra for the Li defects and O-Li vacancy pair in gamma-LiAlO2 crystal
X Ying, X Xu - Nuclear Instruments and Methods in Physics Research …, 2023 - Elsevier
In the work, the optical properties and structure relaxation of lithium vacancy, lithium
interstitial and O-Li divacancy have been studied based on density functional theory (DFT) …
interstitial and O-Li divacancy have been studied based on density functional theory (DFT) …
Inelastic scattering and first principles study of tritium breeder materials Li2TiO3 and Li2ZrO3
First ever Compton spectroscopy of Li 2 TiO 3 (LTO) and Li 2 ZrO 3 (LZO) have been
performed using 100 mCi 241 Am Compton spectrometer. The experimental electron …
performed using 100 mCi 241 Am Compton spectrometer. The experimental electron …