Exploring the mechanical properties of B2O3 glass with classical molecular dynamics simulations
Inorganic oxide glasses have numerous applications, and they are used both in technology
and industry. Inorganic oxide glasses are considered to be brittle, having little to no plastic
deformation because of the amorphous structure of glass. Plasticity has been observed
in aluminum oxide and densified silica, but little is known about the plasticity in boron
oxide. Understanding the mechanical behavior of different oxide glasses can offer deeper
insight into the applications of glasses.
In this master’s thesis, the mechanical properties of boron oxide (B2O3) glass were
studied with classical molecular dynamics simulations using LAMMPS. Here, it is shown
that boron oxide can plastically deform up to 50% tensile strain at room temperature
without a fracture. The mechanisms for the plasticity were analysed, and a significant
amount of bond switching occurred during the simulation. The reason for this was found
to be the improper three-dimensional structure that has weak van der Waals bonds holding
the planar BO3 building blocks together. This allowed for the deformation of the structure
without a fracture. The plasticity occurred in small and random regions, and on average the
deformation was quite minimal. Moreover, boron oxide exhibits larger elastic deformation
compared to other oxide glasses due to its planar structure.
...
Epäorgaanisilla laseilla on lukuisia käyttökohteita ja ne ovat tärkeitä teknologiassa
ja teollisuudessa. Ne särkyvät helposti, eikä niillä esiinny plastista deformaatiota lasin
amorfisen rakenteen vuoksi. Alumiinioksidissa sekä tihennetyssä piioksidissa on kuitenkin
havaittu esiintyvän plastisuutta, mutta boorioksidin plastisuutta ei ole tutkittu. Eri
oksidien mekaanisen käyttäytymisen ymmärtäminen voi tarjota syvemmän käsityksen
lasien sovelluksista.
Tässä pro gradu-tutkielmassa tutkittiin boorioksidi (B2O3) lasin mekaanisia ominaisuuksia klassisilla molekyylidynamiikkasimulaatioilla käyttäen LAMMPS:ia. Tuloksena
huomattiin, että boorioksidi pystyi venymään plastisesti jopa 50% huoneenlämmössä
ilman murtumaa. Plastisuuden syitä tutkittiin ja merkittävä määrä sidosten vaihtumista
huomattiin tapahtuneen simulaation aikana. Syy tälle on varsinaisen kolmiulotteisen
rakenteen puuttuminen, minkä takia heikot van der Waals sidokset pitävät tasomaisia
BO3 rakennusosia kasassa. Tästä johtuen boorioksidi pystyi venymään plastisesti ilman
murtumaa. Deformaatio tapahtui pienissä ja satunnaisissa alueissa ja oli keskimäärin
melko pientä. Työssä huomattiin myös, että boorioksidilla oli suurempi elastinen venymä
kuin muilla epäorgaanisilla laseilla, joka johtuu boorioksidin tasomaisesta rakenteesta.
...
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