Maniesha Singh
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View article: A first-principles investigation of the diffusivities of oxygen and oxygen defects in ThO$_2$
A first-principles investigation of the diffusivities of oxygen and oxygen defects in ThO$_2$ Open
A comprehensive analysis is presented for the diffusivity of oxygen defects and oxygen self-diffusion in ThO$-2$. The migration energy and diffusivity of oxygen defects with nominal charges have been investigated using density functional t…
View article: A first-principles investigation of internal energy and entropy of formation of charged defects in Th1−<i>x</i>U<i>x</i>O2 (<i>x </i>≤ 0.5)
A first-principles investigation of internal energy and entropy of formation of charged defects in Th1−<i>x</i>U<i>x</i>O2 (<i>x </i>≤ 0.5) Open
Mixed thorium/uranium dioxide, (Th,U)O2, is under consideration for advanced nuclear fuel applications. Investigating the point defect structure and energy in this oxide is important for predicting its behavior as fuel. In this work, we us…
View article: A first-principles investigation of point defect structure and energetics in ThO2
A first-principles investigation of point defect structure and energetics in ThO2 Open
The structure and energetics of charged point defects in thorium dioxide (ThO2) have been investigated using the density functional theory (DFT) and phonon simulations. DFT simulations were performed under both zero-pressure and constant v…
View article: Atomistically-informed modeling of point defect clustering and evolution in irradiated ThO2
Atomistically-informed modeling of point defect clustering and evolution in irradiated ThO2 Open
View article: Atomistically-informed modeling of point defect clustering and evolution in irradiated ThO2
Atomistically-informed modeling of point defect clustering and evolution in irradiated ThO2 Open
A cluster dynamics (CD) model has been developed to investigate the nucleation and growth of point defect clusters, i.e., interstitial prismatic loops and nanoscale and sub-nanoscale voids, in ThO2 during irradiation by energetic particles…
View article: Real-time mechanistic study of carbon nanotube anion functionalisation through open circuit voltammetry
Real-time mechanistic study of carbon nanotube anion functionalisation through open circuit voltammetry Open
The mechanism of the functionalisation of reduced single walled carbon nanotubes with organobromides was monitored by open circuit voltammetry and elucidated through a series of comparative reactions.