Entropy based fingerprint for local crystalline order

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.

6 pages, 4 figures

References in corpus (4)

• Canonical sampling through velocity-rescaling
• Well-Tempered Metadynamics: A Smoothly Converging and Tunable Free-Energy Method
• Accurate determination of crystal structures based on averaged local bond order parameters
• Enhancing entropy and enthalpy fluctuations to drive crystallization in atomistic simulations

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