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.


Publié dans:
Journal Of Chemical Physics, 147, 11, 114112
Année
2017
Publisher:
Melville, Amer Inst Physics
ISSN:
0021-9606
Laboratoires:




 Notice créée le 2017-10-09, modifiée le 2018-12-03


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