https://nova.newcastle.edu.au/vital/access/ /manager/Index en-au 5 Symmetry and strain analysis of structural phase transitions in Pr₀.₄₈Ca₀.₅₂ https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:11427 ∝(Tc-T) with Tc=237±2K. Octahedral tilting at high temperatures is closely similar to tilting in the Pnma structure of other perovskites, such as SrZrO₃. This is accompanied by a degree of Jahn-Teller ordering on the basis of the M⁺₂ scheme below ~775 K but is replaced by the Γ⁺₃ scheme below Tc. In contrast with the tilting and Jahn-Teller effects, magnetic ordering at the Néel temperature (~180 K) is accompanied by only the slightest volume strain and is not likely to influence the evolution of the other order parameters to any significant extent, therefore. An additional change in the volume strain below ~85 K is perhaps related to changes in magnetic structure at lower temperatures. Line broadening in powder diffraction patterns collected in the temperature interval ~150–260 K appears to be related to the presence of ferroelastic twins arising from octahedral tilting and draws attention to the fact that the Pnma↔IC transition takes place in a material which already contains heterogeneities. Finally, correlation of the repeat distance of the IC structure with Γ⁺₃ distortions of MnO₆ octahedra shows that the nature of the IC structure itself is also determined essentially by geometrical factors and strain.]]> Sat 24 Mar 2018 08:14:41 AEDT ]]> An equilibrium ab initio atomistic thermodynamics study of chlorine adsorption on the Cu(001) surface https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:17930 Sat 24 Mar 2018 07:56:36 AEDT ]]> Chlorination of the Cu(110) surface and copper nanoparticles: a density functional theory study https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:17931 Sat 24 Mar 2018 07:56:36 AEDT ]]>