Please use this identifier to cite or link to this item: https://doi.org/10.1063/1.4934575
DC FieldValue
dc.titleDefects in alpha and gamma crystalline nylon6: A computational study
dc.contributor.authorArabnejad, S
dc.contributor.authorManzhos, S
dc.date.accessioned2020-09-14T08:15:57Z
dc.date.available2020-09-14T08:15:57Z
dc.date.issued2015
dc.identifier.citationArabnejad, 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
dc.identifier.issn2158-3226
dc.identifier.urihttps://scholarbank.nus.edu.sg/handle/10635/176141
dc.description.abstractWe 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).
dc.sourceUnpaywall 20200831
dc.subjectCrystalline materials
dc.subjectMonomers
dc.subjectVacancies
dc.subjectComputational studies
dc.subjectCrystalline phasis
dc.subjectDefect formation energies
dc.subjectDensity functional tight bindings
dc.subjectInterstitial defects
dc.subjectRelative stabilities
dc.subjectVacancy formation energies
dc.subjectVibrational properties
dc.subjectCrystal defects
dc.typeArticle
dc.contributor.departmentMECHANICAL ENGINEERING
dc.description.doi10.1063/1.4934575
dc.description.sourcetitleAIP Advances
dc.description.volume5
dc.description.issue10
dc.description.page107123
dc.published.statePublished
Appears in Collections:Elements
Staff Publications

Show simple 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.