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Application of zone‐folding approach to the first‐principles estimation of thermodynamic properties of carbon and ZrS 2 ‐based nanotubes
Author(s) -
Bandura Andrei V.,
Porsev Vitaly V.,
Evarestov Robert A.
Publication year - 2016
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.24243
Subject(s) - helmholtz free energy , phonon , carbon nanotube , internal energy , hexagonal crystal system , entropy (arrow of time) , materials science , statistical physics , thermodynamics , physics , condensed matter physics , chemistry , nanotechnology , crystallography
A zone‐folding (ZF) approach is applied for the estimation of the phonon contributions to thermodynamic properties of carbon‐and ZrS 2 ‐based nanotubes (NTs) of hexagonal morphology with different chiralities. The results obtained are compared with those from the direct calculation of the thermodynamic properties of NTs using PBE0 hybrid exchange‐correlation functional. The phonon contribution to the stability of NTs proved to be negligible for the internal energy and small for the Helmholtz free energy. It is found that the ZF approach allows us an accurate estimation of phonon contributions to internal energy, but slightly overestimates the phonon contributions to entropy. © 2015 Wiley Periodicals, Inc.