Temperature dependence of Young’s modulus of titanium dioxide (TIO2) nanotubes: Molecular mechanics modeling

Young's modulus and Poisson's ratio for TiO2-based nanotubes and nanowires: modelling of temperature dependence

“…In the present study we applied the method of nanostructure volume calculation analogous to the one employed in the previous research. 33 At rst, the calculation of molar volume V M of the unstrained largest FNW at T ¼ 0 K was performed using the geometrical parameters of the nanowire and the effective anion radius. As in previous study, 33 the effective radius of the three-coordinated oxygen anion R ¼ 1.36 Å (ref.…”

“…33 At rst, the calculation of molar volume V M of the unstrained largest FNW at T ¼ 0 K was performed using the geometrical parameters of the nanowire and the effective anion radius. As in previous study, 33 the effective radius of the three-coordinated oxygen anion R ¼ 1.36 Å (ref. 53) was chosen for estimating the size of oxygen atom in the nanostructure.…”

“…However, to the best of our knowledge, the only study on the temperature dependence of the mechanical properties of the inorganic nanoobjects is published in our recent article. 33 Our previous paper 33 presents the results of the study of the Young's modulus temperature dependence of the TiO 2 -based cylindrical single-walled nanotubes with zig-zag and armchair chiralities and nanotubes with consolidated single wall (CSW NT). The latter are obtained from the cylindrical coaxial double-walled NTs by merging the single-walled constituents.…”

“…The cylindrical single-walled constituents of the NTs were rolled up from the (111) 3-plane slab cut from a uorite phase TiO 2 crystal, space group Fm 3m. The used 33 quasi-harmonic approximation and Helmholtz free energy simulation based on harmonic vibrational frequency is more simple method than the molecular dynamics modelling and it can produce the consistent results.…”

Pilot Study of the Physicomechanical Characteristics of Basic Polymeric Material With Introduction of Nanodimensional Titanium Dioxide

“…Известны различные варианты улучшения прочности базисного материала путем армирования металлическими сетками, арамидными нитями и др. Особый интерес представляют наноструктурированные компоненты, введенные в состав основного материала и способные в минимальных количествах изменять физико-механические характеристики [4]. Кроме этого, предварительно полученные нами результаты исследования свидетельствуют о возможности ингибирования образования биопленки наномодифицированным диоксидом титана [5], что имеет определенную ценность в случае изготовления сложно-челюстных протезов данной категории пациентов.…”