[HTML][HTML] Computational study of thermophysical properties of cerium doped UO2: Effect of oxidation states
T Vazhappilly, AK Pathak - Journal of Nuclear Materials, 2024 - Elsevier
The interaction of fission products with UO 2 fuel, which is generated during the nuclear
fission, can amend the fuel behavior. Among different lanthanide (Ln) fission products …
fission, can amend the fuel behavior. Among different lanthanide (Ln) fission products …
Differences in the Existence States of Hydrogen in UO2 and PuO2 from DFT + U Calculations
B Ao, R Qiu, H Lu, P Chen - The Journal of Physical Chemistry C, 2016 - ACS Publications
First-principles DFT+ U methods are performed to calculate the formation energy and to
determine the relative stability of hydrogen at the different sites of UO2 and PuO2. Twenty …
determine the relative stability of hydrogen at the different sites of UO2 and PuO2. Twenty …
Phase segregation, transition, or new phase formation of plutonium dioxide: the roles of transition metals
B Ao, J Tang, X Ye, R Tao, R Qiu - Inorganic Chemistry, 2019 - ACS Publications
As impurities are virtually impossible to exclude from Pu oxides in realistic environments,
understanding the roles of impurities is crucial for the applications and designs of Pu oxides …
understanding the roles of impurities is crucial for the applications and designs of Pu oxides …
Electronic structure of interstitial hydrogen in lutetium oxide from calculations and comparison study with spectroscopy
The electronic structure of hydrogen impurity in Lu 2 O 3 was studied by first-principles
calculations and muonium spectroscopy. The computational scheme was based on two …
calculations and muonium spectroscopy. The computational scheme was based on two …
[HTML][HTML] A first principle based study on the mechanical and thermal properties of UO2: Effect of La and Dy fission product concentrations
T Vazhappilly, AK Pathak - Computational Materials Science, 2020 - Elsevier
The amount of fission products substitution in the uranium dioxide (UO 2) fuel matrix and
subsequently their interaction with the host is important in the perspective of safe and …
subsequently their interaction with the host is important in the perspective of safe and …
[HTML][HTML] Theoretical study on the mechanical and thermal properties of uranium dioxide doped with lanthanide fission products
T Vazhappilly, AK Pathak - Journal of Nuclear Materials, 2019 - Elsevier
The structural, mechanical and thermal properties of fuel materials going through fission
process are prime concern in the context of safe nuclear reactor operations. The interaction …
process are prime concern in the context of safe nuclear reactor operations. The interaction …
[HTML][HTML] Diffusion behavior of hydrogen in oxygen saturated and unsaturated plutonium dioxide: An ab initio molecular dynamics study
J Tang, R Qiu, J Chen, B Ao - Journal of Alloys and Compounds, 2020 - Elsevier
As the plutonium (Pu) oxides are the crucial issue of the Pu surface and corrosion science
and some impurities like hydrogen (H) are virtually impossible to exclude from them in …
and some impurities like hydrogen (H) are virtually impossible to exclude from them in …
Structure and Properties of Some Layered U2O5 Phases: A Density Functional Theory Study
M Molinari, NA Brincat, GC Allen, SC Parker - Inorganic chemistry, 2017 - ACS Publications
U2O5 is the boundary composition between the fluorite and the layered structures of the
UO2→ 3 system and the least studied oxide in the group. δ-U2O5 is the only layered …
UO2→ 3 system and the least studied oxide in the group. δ-U2O5 is the only layered …
The critical role of hydrogen on the stability of oxy-hydroxyl defect clusters in uranium oxide
JM Flitcroft, M Molinari, NA Brincat… - Journal of Materials …, 2018 - pubs.rsc.org
Despite considerable work applying ab initio techniques to model the role of defects on
mechanical, structural and electronic properties of oxides, there has been little on the role of …
mechanical, structural and electronic properties of oxides, there has been little on the role of …
[HTML][HTML] Light impurity atoms as the probes for the electronic structures of actinide dioxides
B Ao, R Qiu, G Zhang, Z Pu, X Wang, P Shi - Computational Materials …, 2018 - Elsevier
First-principles density functional theory are used to calculate the formation energies of ten
light impurities X (X: H, He, Li, Be, B, C, N, O, F and Ne) in seven actinide dioxides AnO 2 …
light impurities X (X: H, He, Li, Be, B, C, N, O, F and Ne) in seven actinide dioxides AnO 2 …