Publications

Structure and thermochemistry of perrhenate sodalite and mixed guest perrhenate/pertechnetate sodalite

Journal: Environmental Science and Technology

Treatment and immobilization of technetium-99 (99Tc) contained in reprocessed nuclear waste and present in contaminated subsurface systems represents a major environmental challenge. One potential approach to managing this highly mobile and long-lived radionuclide is immobilization into micro- and meso-porous...

Discovery of true electrochemical reactions for ultrahigh catalyst mass activity in water splitting

Journal: Science Advances

Better understanding of true electrochemical reaction behaviors in electrochemical energy devices has long been desired. It has been assumed so far that the reactions occur across the entire catalyst layer (CL), which is designed and fabricated uniformly with catalysts, conductors of protons and electrons, and...

Electronic excitation induced amorphization in titanate pyrochlores: an ab initio molecular dynamics study

Journal: Scientific Reports

Spin density distribution for Gd2Ti2O7 with ~1.64 % excitation (without relaxation) (hi-res image) The response of titanate pyrochlores (A2Ti2O7, A = Y, Gd and Sm) to electronic excitation is investigated utilizing an ab initio molecular dynamics method....

Criteria for predicting the formation of single-phase high-entropy alloys

Journal: Phys. Rev. X

Enthalpy matrix. Calculated enthalpies of formation of the lowest energy structures of binary compounds relative to phase separation into pure elements. The numbers in bold blue font have been calculated with respect to the solid solution. (hi-res image) High-entropy alloys constitute a new class...

How thermally activated deformation starts in metallic glasses

Journal: Nature Communications

Spatial correlation between different triggers (hi-res image) The studies on dynamics and deformation in glassy materials are particularly challenging because of their strongly disordered atomic structure. Here, by probing the changes in the atomic displacements and stresses at saddle points of...