Entropy based fingerprint for local crystalline order

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. Published by AIP Publishing.


Published in:
Journal Of Chemical Physics, 147, 11, 114112
Year:
2017
Publisher:
Melville, Amer Inst Physics
ISSN:
0021-9606
Laboratories:




 Record created 2017-10-09, last modified 2018-03-17


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