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arXiv · 1707.09892

Entropy based fingerprint for local crystalline order

Pablo M. Piaggi·Michele Parrinello
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Abstract

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 a local enthalpy, this fingerprint acquires an even finer resolution and it is capable of discriminating between different crystal structures.

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Pablo M. Piaggi, Michele Parrinello. 2017-07-31. Entropy based fingerprint for local crystalline order. https://doi.org/10.1063/1.4998408

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