Please use this identifier to cite or link to this item: https://doi.org/10.1063/1.4934575
Title: Defects in alpha and gamma crystalline nylon6: A computational study
Authors: Arabnejad, S 
Manzhos, S 
Keywords: Crystalline materials
Monomers
Vacancies
Computational studies
Crystalline phasis
Defect formation energies
Density functional tight bindings
Interstitial defects
Relative stabilities
Vacancy formation energies
Vibrational properties
Crystal defects
Issue Date: 2015
Citation: Arabnejad, S, Manzhos, S (2015). Defects in alpha and gamma crystalline nylon6: A computational study. AIP Advances 5 (10) : 107123. ScholarBank@NUS Repository. https://doi.org/10.1063/1.4934575
Abstract: We present a comparative Density Functional Tight Binding study of structures, energetics, and vibrational properties of α and γ crystalline phases of nylon6 with different types of defects: single and double chain vacancies and interstitials. The defect formation energies are: for a single vacancy 0.66 and 0.64 kcal/mol per monomer, and for an interstitial strand 1.35 and 2.45 kcal/mol per monomer in the α and γ phases, respectively. The presence of defects does not materially influence the relative stability of the two phases, within the accuracy of the method. The inclusion of phononic contributions has a negligible effect. The calculations show that even if it were possible to synthesize the pure phases of nylon6, the defects will be easily induced at room temperature, because vacancy formation energies in both phases are of the order of kT at room temperature. The formation of interstitial defects, on the contrary, requires the energy equivalent to multiple kT values and is much less likely; it is also much less probable in the γ phase than in α. The vibration spectra do not show significant sensitivity to the presence of these defects. © 2015 Author(s).
Source Title: AIP Advances
URI: https://scholarbank.nus.edu.sg/handle/10635/176141
ISSN: 2158-3226
DOI: 10.1063/1.4934575
Appears in Collections:Elements
Staff Publications

Show full item record
Files in This Item:
File Description SizeFormatAccess SettingsVersion 
10_1063_1_4934575.pdf6.31 MBAdobe PDF

OPEN

NoneView/Download

Google ScholarTM

Check

Altmetric


Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.