Theories describe dynamically disordered solid materials | 2/11/2019 | Staff
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Theoretical physicists at Linköping University have developed a computational method to calculate the transition from one phase to another in dynamically disordered solid materials. This is a class of materials that can be used in many eco-friendly applications.

Solid materials are in reality not quite as solid as they appear. Normally, each atom actually vibrates around a certain position in the material. Most theoretical models that aim to describe solid materials are based on the assumption that the atoms retain their positions and do not move very far from them.

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"This is not the case for some materials, such as materials with very high ionic conductivity and those where the building blocks are not only atoms but also molecules. Several of the perovskites that are promising materials for solar cells are of this kind", Johan Klarbring, doctoral student in theoretical physics at Linköping University, tells us.

Perovskites are defined by their crystal structures and come in different forms. Their constituents can be both atoms and molecules. The atoms in the molecules vibrate, but the complete molecule can also rotate, which means that the atoms move significantly more than is often assumed in the calculations.

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Materials that show this atypical behaviour are known as "dynamically disordered solid materials". Dynamically disordered solid materials show immense potential in environmentally sensitive applications. Materials that are good ionic conductors are, for example, promising in the development of solid electrolytes for batteries and fuel cells, and for thermoelectric applications.

However, the properties of materials have been tricky to calculate theoretically and researchers have often been forced to use time-consuming experiments.

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Jonas Klarbring has developed a computational method that describes accurately what happens when these types of material are heated and undergo phase transitions. Johan Klarbring and his supervisor, Professor Sergei Simak,...
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