Temperature dependence of strain energy and thermodynamic properties of V 2 O 5 ‐based single‐walled nanotubes: Zone‐folding approach | Zendy

Porsev Vitaly V. | Zendy; Bandura Andrei V. | Zendy; Evarestov Robert A. | Zendy

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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.

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