Edit Ahlberg Helgee

Oxygen vacancy segregation and space-charge effects in grain boundaries of dry and hydrated BaZrO3

A space-charge model is applied to describe the equilibrium effects of segregation of double-donor oxygen vacancies to grain boundaries in dry and wet acceptor-doped samples of the perovskite oxide BaZrO3. The grain boundary (GB) core vacancy concentrations and electrostatic potential barriers resulting from different vacancy segregation energies were evaluated. Density-functional calculations on vacancy segregation to the mirror-symmetric Σ3 (112) [-110] tilt grain boundary are also presented. Our results indicate that oxygen vacancy segregation can be responsible for the low grain boundary proton conductivity in BaZrO3 reported in the literature.

Scattering of flexural acoustic phonons at grain boundaries in graphene

We investigate the scattering of long-wavelength flexural phonons against grain boundaries in graphene using molecular dynamics simulations. Three symmetric tilt grain boundaries are considered: one with a misorientation angle of 17.9 degrees displaying an out-of-plane buckling 1.5 nm high and 5 nm wide, one with a misorientation angle of 9.4 degrees and an out-of-plane buckling 0.6 nm high and 1.7 nm wide, and one with a misorientation angle of 32.2 degrees and no out-of-plane buckling. At the flat grain boundary, the phonon transmission exceeds 95% for wavelengths above 1 nm. The buckled boundaries have a substantially lower transmission in this wavelength range, with a minimum transmission of 20% for the 17.9 degrees boundary and 40% for the 9.4 degrees boundary. At the buckled boundaries, coupling between flexural and longitudinal phonon modes is also observed. The results indicate that scattering of long-wavelength flexural phonons at grain boundaries in graphene is mainly due to out-of-plane buckling. A continuum mechanical model of the scattering process has been developed, providing a deeper understanding of the scattering process as well as a way to calculate the effect of a grain boundary on long-wavelength flexural phonons based on the buckling size.

Diffraction and near-zero transmission of flexural phonons at graphene grain boundaries

Graphene grain boundaries are known to affect phonon transport and thermal conductivity, suggesting that they may be used to engineer the phononic properties of graphene. Here, the effect of two buckled grain boundaries on long-wavelength flexural acoustic phonons has been investigated as a function of angle of incidence using molecular dynamics. The flexural acoustic mode has been chosen due to its importance to thermal transport. It is found that the transmission through the boundaries is strongly suppressed for incidence angles close to 35 degrees. Also, the grain boundaries are found to act as diffraction gratings for the phonons.

Adsorption of metal atoms at a buckled graphene grain boundary using model potentials

Two model potentials have been evaluated with regard to their ability to model adsorption of single metal atoms on a buckled graphene grain boundary. One of the potentials is a Lennard-Jones potential parametrized for gold and carbon, while the other is a bond-order potential parametrized for the interaction between carbon and platinum. Metals are expected to adsorb more strongly to grain boundaries than to pristine graphene due to their enhanced adsorption at point defects resembling those that constitute the grain boundary. Of the two potentials considered here, only the bond-order potential reproduces this behavior and predicts the energy of the adsorbate to be about 0.8 eV lower at the grain boundary than on pristine graphene. The Lennard-Jones potential predicts no significant difference in energy between adsorbates at the boundary and on pristine graphene. These results indicate that the Lennard-Jones potential is not suitable for studies of metal adsorption on defects in graphene, and that bond-order potentials are preferable.