Title: Multiscale modeling of nanostructured electrodes and interfaces in Li-ion batteries

Speaker: Dmitry Bedrov (Department of Materials Science and Engineering, University of Utah)
Time: Oct. 10, 2019, 09:30–11:00 (coffee from 09:00)
Location: Differ, Alexander-zaal

Abstract
In this talk I will discuss interdisciplinary efforts on multiscale modeling of electrochemical devices undertaken at the Alliance for Computationally-guided Design of Energy Efficient Electronic Materials (CDE3M). Specifically, I will focus on our recent results in modeling components of Li-ion batteries, including solid electrolyte interphase (SEI), SEI/electrolyte interfaces, and nanostructured Si anodes. The coupling of electrochemical and mechanical processes inside electrodes and at electrode/SEI interfaces is one of the key challenges that has to be addressed in order to provide efficient materials-by-design of novel batteries. Most of the current modeling tools only consider these system at the continuum level. We have focused on the development of multiscale modeling tools that allow to couple the atomic, molecular and nanoscale electrochemical and mechanical processes with continuum level modeling. This talk will discuss i) mechanisms of Li-ion transport through bulk SEI and SEI/electrolyte interfaces, ii) mechanical properties of SEI and its failure mechanism under large deformations, and iii) chemical/mechanical coupling during lithiation of nanostructured Si-based electrodes.

 

191010 ccer seminar dmitry bedrov figure

Bio
Dr. Bedrov received his Ph.D. in Chemical & Fuels Engineering in 1999 and has been working in the area of multiscale modeling of materials for more than 20 years in several interdisciplinary multiscale modeling centers in academia and industry. Currently Dr. Bedrov is an Associate Professor in the Materials Science & Engineering Department at the University of Utah. He is the Associate Director of the Collaborative Research Alliance with the Army Research Laboratory for Multiscale Modeling of Electronic Materials. In this Alliance, Dr. Bedrov is the Lead for the Electrochemical Devices area. He has over 150 publications in peer-reviewed journals that have over 6600 citations. His awards include the prestigious Fellowship for Experienced Researchers from German Humboldt Foundation and recognition by the University of Utah for Extraordinary Research Accomplishments.

Seminar
The CCER seminars are aimed at researchers interested in computational approaches to (energy) research. The seminar is small-scale, typically 15 participants, and interactive, offering lots of room for discussion. If you don't have access to the DIFFER building but would like to attend, just This email address is being protected from spambots. You need JavaScript enabled to view it. .

 

The Global Energy Transition: the Big Picture

Speaker: Vianney Koelman (CCER)
Time: Sep. 26, 2019, 10:00–11:00
Location: Differ, Alexander-zaal

This interactive presentation gives a high-level overview of the energy transition. Historic global data shed light on key questions: where are we in the transition, why the urgency, what are the prospects, how does fundamental energy research fit into the overall picture?

The CCER seminars are aimed at researchers interested in computational approaches to (energy) research. The seminar is small-scale, typically 15 participants, and interactive, offering lots of room for discussion. If you don't have access to the DIFFER building but would like to attend, just This email address is being protected from spambots. You need JavaScript enabled to view it..

Title:
Understanding the electronic structure and improving the stability of metal halide perovskites for optoelectronics.

Speaker: Shuxia Tao (CCER)
Time: June 27, 2019, 10:00–11:00
Location: Differ, Alexander-zaal

Metal halide perovskites has attracted enormous attention in the scientific community recently, due to breakthroughs in perovskite optoelectronics, mainly in photovoltaics and LEDs. Despite great progress have been made in their use in perovskite solar cells and perovskites LEDs, fundamental understanding of their unique optoelectronic properties and their instability are still missing. Such questions include: why their band gaps are tunable; what is the origin of the variations in the energy levels when their composition is changed; why some compounds are more stable than others; how to stabilize the compounds.

We, Computational Materials Physics group, focus on addressing such fundamental questions by using Density Functional Theory calculations and several other theoretical tools. In this talk, I will present two of our recent publications, giving an overview of our progress in answering such questions. I will also give an outlook of what are our next challenges and what types of computational methods we are going develop/use to meet our new challenges.

References
1
. S. Tao, I. Schmidt, G. Brocks, J. Jiang, I. Tranca, K. Meerholz, S. Olthof, Absolute energy level positions in tin and lead halide perovskites, Nature Communications, 10, 2560 (2019).
2. N. Li, S. Tao, Y. Chen, X. Niu, C. Onwudinanti, G. Brocks, Q. Chen, H. Zhou et al, Immobilizing cations and anions for stable halide perovskite solar cells through chemical bonding enhancement with fluorides, Nature Energy, 4, 408–415 (2019).

The CCER seminars are aimed at researchers interested in computational approaches to (energy) research. The seminar is small-scale, typically 15 participants, and interactive, offering lots of room for discussion. If you don't have access to the DIFFER building but would like to attend, just This email address is being protected from spambots. You need JavaScript enabled to view it..