Piezoelectricity of the ice nanotube with odd side faces

The molecular dynamics (MD) simulations have been utilized to investigate the strain effect on the polarization distribution and piezoelectric coefficient of the ice nanotube (ice-NT) with odd side faces. It is found that the polarization of the system increases under the compressive strain, and decreases with the tensile strain. The piezoelectric coefficient is about 1.3 C/m2 for a single 〈5, 0〉 ice-NT with its diameter of 4.34 Å, which is superior to BaTiO3 nanowire, the ferroelectricity of the latter with the same diameter has been vanished owning to the depolarization effect. We have also considered the axial strain energy under the different strains, and found that most of the strain energy in the compressive process seems larger than that of the stretching case.

Graphical abstractThe axial polarization of the ice nanotube (ice-NT) with odd side faces has been calculated, which increases under the compressive strain, and decreases with the tensile strain. This type of ice-NT has potential application as a new piezoelectric material.Figure optionsDownload full-size imageDownload as PowerPoint slideHighlights► The polarization of the ice-NT with odd sides changes under different axial strains. ► The piezoelectric coefficient is about 1.3 C/m2 for a 〈5, 0〉 ice-NT with its diameter 4.34 Å. ► Most of the strain energy in the compressive process seems larger than that of the stretching case.