PhD positions, Amorphous Solid Electrolyte Simulations for future battery technologies, University of Iceland (Deadline: 04.07.2025)

Two PhD positions are available in the physical and theoretical chemistry group (https://theochemui.github.io/theochem-web/) at the Science Institute of the University of Iceland. The project is supervised by Prof. Hannes Jónsson and Dr. Anna B. Gunnarsdóttir, funded through the grant „Local structure and ionic conduction in amorphous garnets for solid-state batteries“ from the Icelandic Research Fund.

Project
The selected candidates will work on solid-state batteries (SSBs), which offer higher energy density, and improved safety. Crystalline LLZO (Li₇La₃Zr₂O₁₂) is a leading solid electrolyte due to its high Li-ion conductivity and stability, but challenges such as high annealing temperature, low reproducibility, and dendrite growth hinder commercialization. This project explores amorphous LLZO (am-LLZO) to overcome these challenges and pave the way for sustainable, high-performance solid-state batteries fabricated at low temperature. Combining experimental and computational approaches, am-LLZO’s local structure and ion conduction mechanisms will be studied with the goal of optimizing ionic conductivity. Density functional theory (DFT) combined with molecular dynamics and rate theory will be used to model the amorphous structure and ion diffusion. Advanced simulation tools and software packages, such as EON, will be used for multi-timescale modeling, while machine learning approaches will be used to generate accurate interatomic potentials. The project will be performed in close collaboration with experimental work involving thin film synthesis and characterisation, electrochemical measurements, X-ray diffraction, and potential neutron diffraction and solid-state NMR.

What we offer
The selected candidates will join a dynamic and collaborative research environment at the forefront of the development of theoretical and computational methods for atomic-scale modelling, including density functional based techniques and multiscale simulation approaches. We have extensive international collaborations with both theoretical and experimental groups. The research will take place in a scientifically stimulating, international environment alongside other PhD students and Postdocs, and international collaborators. Access to computational resources is provided through the Icelandic Research e-Infrastructure (IREI) project, which includes clusters with thousands of CPU and GPU cores.
The PhD position is fully funded for 3 years. The salary is competitive, and funding is provided for attending international conferences as well as for research visits abroad.
We encourage applications from all backgrounds and communities, and are committed to having a diverse, inclusive team.

Qualifications We seek
– Outstanding and highly motivated candidates with the ability to work both independently and in a team.
– PhD candidates must hold or be about to obtain a Master’s degree in Chemistry, Physics or Materials Science.
– Good proficiency in English, written and spoken.
– Solid background in theoretical/computational physics or chemistry, as well as good programming skills are required.

To apply
The development of SSBs that can be manufactured at a large scale is one of the most pursued targets of the battery industry this century and demands innovative fundamental research.
Interested applicants are encouraged to send the following documents directly to Anna B Gunnarsdóttir (annabg@hi.is) and Hannes Jónsson (hj@hi.is): cover letter (max. one page) describing the scientific background and how it aligns with the project, grade transcripts, CV including list of publications, TOEFL/IELTS or something similar, list of two academic references who can provide letters of recommendations, including their contact details and affiliations.
For any questions, please contact annabg@hi.is.