Generating structural distributions of atomistic models of Li2O nanoparticles using simulated crystallisation
作者： Thi X. T. Sayle , Phuti E. Ngoepe , Dean C. Sayle
DOI: 10.1039/C0JM01580F
关键词: Chemical physics 、 Crystallization 、 Materials science 、 Inverse 、 Octahedron 、 Crystallography 、 Fluorite 、 Microstructure 、 Bounded function 、 Crystal structure 、 Nanoparticle
摘要: Simulated crystallisation has been used to predict that Li2O nanoparticles comprise octahedral morphologies bounded by {111} and truncated {100} with inverse fluorite crystal structure. We observe changing the temperature of (simulated) crystallisation, changes in microstructure can be realised, such a strategy facilitates generation full atomistic models microstructural distributions similar structural diversity observed synthetically.
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