115 citations · 290 across the 7 of their papers we have counts for
7 papers
Revealing hidden defects through stored energy measurements of radiation damage
Charles A. Hirst, Fredric Granberg, Boopathy Kombaiah +6
With full knowledge of a material's atomistic structure, it is possible to predict any macroscopic property of interest. In practice, this is hindered by limitations of the chosen…
On-lattice voxelated convolutional neural networks for prediction of phase diagrams and diffusion barriers in cubic alloys
Seyedeh Mohadeseh Taheri-Mousavi, Seyed Sina Moeini-Ardakani, Ryan W. Penny +2
Cluster expansion approximates an on-lattice potential with polynomial regression. We show that using a convolutional neural network (CNN) instead leads to more accurate prediction…
Highly efficient parallel grand canonical simulations of interstitial-driven deformation-diffusion processes
Seyed Sina Moeini-Ardakani, Seyedeh Mohadeseh Taheri-Mousavi, Ju Li
Diffusion of interstitial alloying elements like H, O, C, and N in metals and their continuous relocation and interactions with their microstructures have crucial influences on met…
Thermodynamic stability of oxygen point defects in cubic Zirconia
Amit Samanta, Thomas Lenosky, Ju Li
Zirconia (ZrO2) is an important material with technological applications which are affected by point defect physics. Ab-initio calculations are performed to understand the structur…
Beyond the Maxwell Limit: Thermal Conduction in Nanofluids with Percolating Fluid Structures
Jacob Eapen, Ju Li, Sidney Yip
In a well-dispersed nanofluid with strong cluster-fluid attraction, thermal conduction paths can arise through percolating amorphous-like interfacial structures. This results in a…
Time-Dependent Density Functional Theory with Ultrasoft Pseudopotential: Real-Time Electron Propagation across Molecular Junction
Xiaofeng Qian, Ju Li, Xi Lin +1
A practical computational scheme based on time-dependent density functional theory (TDDFT) and ultrasoft pseudopotential (USPP) is developed to study electron dynamics in real time…