Bonan Zhu Computational Materials Scientist at UCL

About me

I am a postdoctoral research fellow (aka PDRA) at University College London, Department of Chemistry. I started as an experimental physicist in my undergraduate study in Cambridge, and gradually shifted into computational materials science/chemistry over the years.

A picture of me

Current research interests

The cathode is a performance critical component for Li-ion batteries current powering most small electronic devices and will be used more widely in transportation vehicle in the future. My research involves predictive modelling and materials design for Li-ion cathode materials using first-principles methods. One of the area of my research is to use first-principles structure prediction methods to computational search for possible new cathode materials that are performant, greener and more sustainable. Beside that, I also work on understanding the mechanisms affecting the performance in known cathode materials and the role of dopants and disordering.


PhD 2016-2020

University of Cambridge, Department of Materials Science and Metallurgy

Where I completed my PhD degree, working on modelling transition oxide thin films using first-principles methods coupled with structure prediction.

MSci and BA 2012-2016

University of Cambridge, Queens’ College

I studied the Natural Sciences Physics, quite a lot of Materials Science and a touch of Earth Sciences.

Research experiences

PhD research - interfaces thin film oxides

Epitaxial oxide thin films are ideal platforms for accessing novel physical phenomena as well as building practical functional devices. Compared to bulk materials, the low dimensionality of thin films means that the interfaces play important roles in controlling the macroscopic properties, an various unexpected properties can be induced. While first-principles calculation are useful for giving theoretical insights, the crystal structure of the interface has to be known in the first place, which can be difficult to achieve experimentally. Using ab initio random structure searching, I have studies various interfaces between CeO2 and SrTiO3 which are considered to affect oxygen ionic conductivities. I have also worked on heterogeneous perovskite-perovskite interfaces where the octahedral tilting are coupled together, and investigate the “hardness” of tilt systems in a range of perovskite materials.

Forth Year project - optical properties of helicoidal cellulose nanocrystals films

Cellulose nanocrystals self-assemble into helicoidal structures to form iridescent thin films upon drying. By building a computational model for simulating the reflection spectrum, various optical feature of the end film can be related to microstructures that allow us to understand the drying process, where the film stays transparent until the very end. The ability of capturing hyperspectral images was proven to be the key for achieve this, for which I have developed a software toolkit coupling various in-house equipments, turning a normal mechanised microscope into a automated 3D spectral scanner.

Open source projects

I have developed and contributed to various materials science related open-source projects and some of the them are listed below. The full list may be found by visiting my GitHub profile.

  • DISP (developer): Framework for managing and deploying massively parallel crystal structure prediction workload.
  • easyunfold (developer): Making band structure unfolding and publication-quality plotting easy.
  • castepxbin (developer): Low-level interface for reading binary outputs from CASTEP.
  • AiiDA (contributor): An open source workflow engine focusing on provenance and high-throughput for computational materials science and more.
  • aiida-castep (maintainer): An interface for AiiDA and the plane wave DFT code CASTEP.
  • aiida-vasp (developer): An interface for AiiDA and the plane wave DFT code VASP.
  • airsspy (maintainer): Python tool for building structural input files for the AIRSS code
  • aiida-common-workflows (contributor): implementation of common workflow interfaces across materials-science codes and plugins for AiiDA.

Other interests

In my spare time, I enjoy bird watching, video gaming and flying gliders (if I can).