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.

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Jülich Blogs is the blog platform of Forschungszentrum Jülich, one of the largest research centres in Europe. In addition to the company website, which provides information in a neutral manner at www.fz-juelich.de, our blog entries are full of colourful and enthusiastic first-hand information: scientists, PhD students, and employees of Forschungszentrum Jülich write about their work as well as challenges and successes in their laboratories, and grant personal insights to Jülich research.

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