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Physics
Atomic and Condensed Matter
Predicting new crystal structures
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[QUOTE="g_mogni, post: 5707042, member: 480550"] Hello, Sorry if this is a rather basic question, but my memories of solid-state chemistry are a bit rusty. Basically I'm trying to predict new crystal structures. I understand the crystallographic aspects quite well and know that at given external temperature and pressure the most stable crystal structure will be the one that minimises the Gibbs Free Energy as well as matching internal with external pressures and relaxing all atomic forces inside the crystal (such calculations can rather easily be done with DFT techniques for instance). The question is from the point of view of the chemical composition of the repeating unit of the crystal structure (e.g. SiO2 for silica, CaTiO3 for perovskite or NaCl for salt). How does someone know when a certain chemical composition gives a stable and valid crystal? Does the repeating unit always have to obey the octet rule for example, or is it just a matter of calculating the resulting cohesive internal energy of the crystal structure and making sure it's always negative? Thanks for any input! Gabriele [/QUOTE]
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Predicting new crystal structures
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