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Temperature dependence of strain energy and thermodynamic properties of V 2 O 5 ‐based single‐walled nanotubes: Zone‐folding approach
Author(s) -
Porsev Vitaly V.,
Bandura Andrei 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.24354
Subject(s) - nanotube , materials science , folding (dsp implementation) , thermodynamics , internal energy , strain energy , thermodynamic integration , strain (injury) , thermal , computation , chemical stability , chemical physics , carbon nanotube , molecular dynamics , chemistry , nanotechnology , computational chemistry , physics , medicine , electrical engineering , engineering , algorithm , finite element method , computer science
A zone‐folding approach is applied to estimate the thermodynamic properties of V 2 O 5 ‐based nanotubes. The results obtained are compared with those from the direct calculations. It is shown that the zone‐folding approximation allows an accurate estimation of nanotube thermodynamic properties and gives a gain in computation time compared to their direct calculations. Both approaches show that temperature effects do not change the relative stability of V 2 O 5 free layers and nanotubes derived from the α‐ and γ‐phase. The internal energy thermal contributions into the strain energy of nanotubes are small and can be ignored. © 2016 Wiley Periodicals, Inc.