We introduce a new fingerprint that allows distinguishing between liquid-like and solid-like atomic environments. This fingerprint is based on an approximate expression for the entropy projected on individual atoms. When combined with local enthalpy, this fingerprint acquires an even finer resolution and it is capable of discriminating between different crystal structures.

Topics
Metadynamics, Crystal structure, Enthalpy, Entropy, Thermal instruments, Polymorphism, Probability theory, Nanomaterials, Biomedical equipment, Classical statistical mechanics
© 2017 Author(s).
2017
Author(s)
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