155 citations · 270 across the 8 of their papers we have counts for
8 papers
First-principles determination of the phonon-point defect scattering and thermal transport due to fission products in ThO2
Linu Malakkal, Ankita Katre, Shuxiang Zhou +4
This work presents the first principles calculations of the lattice thermal conductivity degradation due to point defects in thorium dioxide using an alternative solution of the Pi…
Capturing the ground state of uranium dioxide from first principles: crystal distortion, magnetic structure, and phonons
Shuxiang Zhou, Hao Ma, Enda Xiao +5
Uranium dioxide (UO) remains a formidable challenge for first-principles approaches, due to the complex interplay among spin-orbit coupling, Mott physics, magnetic ordering, an…
Accelerated atomistic simulation study on the stability and mobility of carbon tri-interstitial cluster in cubic SiC
Hao Jiang, Chao Jiang, Dane Morgan +1
Using a combination of kinetic Activation Relaxation Technique with empirical potential and ab initio based climbing image nudged elastic band method, we perform an extensive searc…
Using machine learning to identify factors that govern amorphization of irradiated pyrochlores
Ghanshyam Pilania, Karl R. Whittle, Chao Jiang +4
Structure-property relationships is a key materials science concept that enables the design of new materials. In the case of materials for application in radiation environments, co…
Band-gap and Band-edge Engineering of Multicomponent Garnet Scintillators: A First-principles Study
Satyesh K. Yadav, Blas P. Uberuaga, Martin Nikl +2
Complex doping schemes in REAlO (RE=rare earth element) garnet compounds have recently led to pronounced improvements in scintillator performance. Specifically, by a…
First-principles based modeling of hydrogen permeation through Pd-Cu alloys
Lin Qin, Chao Jiang
The solubility and diffusivity of hydrogen in disordered Pd1-xCux alloys are investigated using a combination of first-principles calculations, a composition-dependent local cluste…