Understanding structure-property relationships in phase-change memory materials

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The aim of this project is to carry out molecular-dynamics simulations of phase-change memory (PCM) materials and to gain new insight into the microscopic structure and structure-property relationships of those compounds. The planned simulations include the large-scale modelling of liquid structures and their transition to the amorphous state upon cooling, and possibly the description of more complex physical processes such as sputter deposition. The first part of the project will focus on the widely studied Ge-Sb-Te system and the quantification of structural properties. The second part of the project will focus on materials with different composition (e.g., based on substitution with homologous elements), addressing the question whether structural and chemical-bonding characteristics similar to the established Ge-Sb-Te phases may be found in those materials. A long-term goal is to enable the discovery of new PCM materials based on accurate computer simulations and a deepened understanding of the microscopic origin of their physical properties.