Now showing items 1-9 of 9
Continuum-Scale Modeling of Rechargeable Batteries
(2020)
During the operation of a rechargeable battery, the electrochemical reactions occur at the interface between the electrolyte and the active material in the electrode. The electrochemical performance of such batteries is ...
All-Electron Ground-State and Time-Dependent Density Functional Theory: Fast Algorithms and Better Approximations
(2019)
Density functional theory (DFT), in its ground-state as well as time-dependent variant, have enjoyed incredible success in predicting a range of physical, chemical and materials properties. Although a formally exact theory, ...
Thermoelectric Transport in Disordered Materials
(2022)
Material disorder comes in two forms, dynamic energetic disorder and static energetic disorder, both of which can greatly influence charge and thermoelectric (TE) transport properties by altering the energy dependences of ...
Computational Discovery of Solid Electrolytes for Batteries: Interfacial Phenomena and Ion Mobility
(2020)
Solid-state batteries (SSBs) using a solid electrolyte (SE) and Li-metal anode are promising technologies that can increase energy density and minimize safety concerns for applications such as electric vehicles. Although ...
Multidisciplinary Study of Soft Shape Morphing Systems
(2021)
Nature abounds with examples of shape morphing systems where an entity either gradually grows into a complex 3-D shape pattern or rapidly morphs into a new configuration. Inspired by the shape shifting capabilities of ...
Numerical and Analytical Multiscale Modeling of High Cycle Fatigue in Advanced Materials
(2018)
Integrated Computational Materials Engineering (ICME) approaches are gaining popularity in various industries, such as electronics, automobile, and aerospace, due to their focus on multiscale simulation-based design and ...
The Phonovoltaic Cell: Harvesting Optical Phonons in Order to Approach the Carnot Limit
(2017)
A new energy conversion device, the phonovoltaic (pV) cell, is proposed. In this cell, a non-equilibrium (hot) population of optical phonons more energetic than the bandgap produces electron-hole pairs in a p-n junction, ...
Engineering Bicontinuous Interfaces for Enhanced Mechanical Performance
(2020)
In this work, we report on the evolution of phase-separated morphologies in co-sputtered Cu-Mo films as a result of varying substrate temperature and deposition rate during deposition. A transition from vertically-oriented ...
Probing Heat Transport and Energy Conversion at the Atomic and Single Molecule Scale
(2018)
The study of heat transport and energy conversion constitutes an important subject in modern physics and engineering research. The widely-applied Fourier’s and Planck’s laws have proven to be very useful to describe heat ...