Comment on “Increase in specific heat and possible hindered rotation of interstitial C2 moleculesin neutron-irradiated graphite”
MetadataShow full item record
Iwata and Watanabe’s model for the observed low-temperature specific heat of neutron-irradiated graphite [T. Iwata and M. Watanabe, Phys. Rev. B 81, 014105 2010] assumes that self-interstitial atoms exist as clusters of nearly free C2 molecules. We suggest that their hypothesis is not supported by other experiments and theory, including our own calculations. Not only is it inconsistent with the long-known kinetics of interstitial prismatic dislocation loop formation, density-functional theory shows that the di-interstitial is covalently bonded to the host crystal. In such calculations no prior assumptions are made about the nature of the bonding, covalent or otherwise.
Showing items related by title, author, creator and subject.
Walker, A.; Woodley, S.; Slater, B.; Wright, Kathleen (2009)We have studied the formation and migration of point defects within the magnesium sub-lattice inforsterite using a combination of empirical and quantum mechanical modelling methodologies. Empiricalmodels based on a ...
Zhao, H.; Zhang, Feiwu; Guo, X.; Zhang, Q.; Liu, T. (2010)The electronic structures of the perfect BaMoO4 and BaMoO4 crystals containing an interstitial oxygenatom situated at an appropriate position with the total energy being the lowest are studied within the framework of the ...
Robinson, Marc; Kenny, S.; Smith, R.; Storr, M. (2014)The migration and formation of He into bubbles in Ga stabilised δ-Pu has been investigated using molecular dynamics simulation. Formation energy calculations indicate that isolated He interstitial atoms are unfavourable ...