We invite former doctoral students to write a blog post about their dissertation and their time at Forschungszentrum Jülich. Today, we are pleased to present a guest contribution by Dr. Siaufung Dang. #MyPhD

BildIn my PhD thesis I have focused on ab initio calculations to derive key properties of intercalation compounds for lithium ion batteries. In this respect I have been working on LixCoO2 and LixMg2Si which are both solid solutions within a defined compositional range. Key properties include the intercalation voltage, structural features and thermodynamic properties.

Battery technology penetrating many areas of industry and everyday life is a field with great impact on the development and the sustainability of our society. However, ab initio methods still belong to a field dominated by theorists and should be promoted to be more accepted in applied sciences. The employment of ab initio calculations in an “intelligent materials design” fashion is expected to continuously gain importance in the next years and decades. Therefore, it is imperative not to miss the point of opportunity to reinforce the activities regarding the utilization of ab initio methods on real materials in high-tech applications such as batteries.

The main challenge was to plan and develop the PhD project itself

On a typical working day I spent hours at the desk of my office to work out the ideas and to create and submit computational jobs from my work station which has a remote connection to the supercomputing cluster of the Jülich Supercomputing Centre (JSC). Most of the time these tasks were accompanied by literature research to a certain extent to deepen the understanding of the theoretical aspects of the employed methods.

The main challenge was to plan and develop the PhD project itself since I had to establish the method of ab initio computation within the institute. I encountered many technical issues I had to deal with regarding the setup of the IT infrastructure for the computational work that I had not anticipated beforehand to be so demanding.

But despite the difficulties I am keeping the PhD time in good memory due to the very nice working atmosphere in terms of colleagueship and the great degree of freedom for designing the strategic roadmap of the project. Thanks to these challenging three years I have been well trained in independence of work and endurance.

About the author

Siaufung Dang did his PhD thesis “Modelling Thermodynamic Properties of Intercalation Compounds for Lithium Ion Batteries” at the IEK-2 (Institute of Energy and Climate Research – Microstructure and Properties of Materials) and received his doctoral degree on the 18th December 2015 at the faculty of mechanical engineering, RWTH Aachen.


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