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Phase transitions in a one dimensional atom chain

Jacobs, M.G.J. (2021) Phase transitions in a one dimensional atom chain.

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Abstract:In this thesis we are set out to find if a simplified model can be constructed that captures phase transitions that occur in perovskites. The model is a one dimensional atom chain modeled after certain anharmonic phonon modes of a CsPbBr3 perovskites. We simulate our model in a Molecular Dynamics (MD) simulation. We first cover the derivation of our model after which we discuss the methods we implement and use in the simulation of the model. After this, the results of the simulation are covered. We find that phase transitions in our model analogous to the phase transitions of CsBrPb3 do occur, but because of an unspecified parameter in our model the resulting phase transition temperatures can not be compared to values found in literature. We discuss the results and conclude that further research is needed on the model to solve the problem of the unspecified parameter. If this is done then the model could be compared with other research to see if the model can lead to a better understanding of phase transitions in a crystal. We conclude that until further research is done model should only be used as a purely theoretical model and the results of our model should not be directly linked to a real system
Item Type:Essay (Bachelor)
Faculty:EEMCS: Electrical Engineering, Mathematics and Computer Science
Subject:31 mathematics, 33 physics
Programme:Applied Mathematics BSc (56965)
Link to this item:http://purl.utwente.nl/essays/88499
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