The mechanically induced tuning of structural properties for MgO tubes under uniaxial tension, torsion and bending: computer molecular modelling

摘要

We show that the structural properties of magnesium oxide nanotubes ( MgO NTs) can be successfully altered under mechanical deformations. Using a computer molecular modelling to explore the structural transformations and stress-strain curves of MgO tubes under axial tension, torsion and bending, we find that: ( i) under torsion the local section of a tube collapses and adopts an amorphous-like structure+ADs- ( ii) the tensile deformation leads to the formation of a new ( 4/6/8) nanophase and ( iii) the bending of the tubes leads to the formation of unique nanometre-scaled hexagonal MgO phase included in MgO NT walls. Thus, we predict that at least two new mechanically induced nanometre-scaled non-cubic MgO phases can be tailored under a mechanical strain.