25 citations · 113 across the 10 of their papers we have counts for
10 papers
Kinetic Monte Carlo modelling of Helium Bubble Nucleation onto Oxides in the Fe-Ti-Y-O System
Christopher Nellis, Celine Hin
A Kinetic Monte Carlo (KMC) model was created to simulate the insertion of transmutation He atoms into nanostructured ferritic alloys (NFAs) under neutron irradiation. Interstitial…
Kinetic Monte Carlo Modelling of Nano-oxide Precipitation and its Associated Stability under Neutron Irradiation for the Fe-Ti-Y-O system
Christopher Nellis, Celine Hin
While developing nuclear materials, predicting their behavior under long-term irradiation regimes spanning decades poses a significant challenge. We developed a novel Kinetic Monte…
Combined ab initio and empirical model of the thermal conductivity of uranium, uranium-zirconium, and uranium-molybdenum
Shuxiang Zhou, Ryan Jacobs, Wei Xie +3
In this work we developed a practical and general modeling approach for thermal conductivity of metals and metal alloys that integrates ab initio and semiempirical physics-based mo…
Band alignment of metal/amorphous-oxide interface using atomic orbitals projection of plane-wave: a first principle study at the Al/a-SiO2 interface
Jianqiu Huang, Fei Lin, Celine Hin
Amorphous insulating oxides play a significant role in the contemporary electronic industry. Understanding the band alignment of heterogeneous interfaces containing amorphous struc…
Electron Transport from Quantum Kinetic Monte Carlo Simulations
Fei Lin, Jianqiu Huang, Celine Hin
An exact Quantum Kinetic Monte Carlo method is proposed to calculate electron transport for 1D Fermi Hubbard model. The method is directly formulated in real time and can be applie…
First principle thermodynamic study of oxygen vacancy at metal/oxide interface
Guanchen Li, Eric Tea, Jianqiu Huang +1
The oxygen vacancy is a crucial intrinsic defect in metal-ultrathin oxide semiconductor heterostructures, and its formation at an interface is of great importance in determining th…
Charge carrier transport and lifetimes in n-type and p-type phosphorene as 2D device active materials: an ab initio study
Eric Tea, Celine Hin
In this work, we provide a detailed analysis of phosphorene performance as n-type and p-type active materials. The study is based on first principles calculation of phosphorene ele…
First principles study of band line up at defective metal-oxide interface: oxygen point defects at Al/SiO_2 interface
Eric Tea, Jianqiu Huang, Celine Hin
The dielectric breakdown at metal-oxide interfaces is a critical electronic device failure mechanism. Electronic tunneling through dielectric layers is a well-accepted explanation…
Atomic bonding and electrical potential at metal/oxide interfaces, a first principle study
Eric Tea, Jianqiu Huang, Guanchen Li +1
A number of electronic devices involve metal/oxide interfaces in their structure where the oxide layer plays the role of electrical insulator. As the downscaling of devices continu…
Hydrogen release at metal-oxide interfaces: A first principle study of hydrogenated Al/SiO interfaces
Jianqiu Huang, Eric Tea, Guanchen Li +1
The Anode Hydrogen Release (AHR) mechanism at interfaces is responsible for the generation of defects, that traps charge carriers and can induce dielectric breakdown in Metal-Oxide…