https://nova.newcastle.edu.au/vital/access/ /manager/Index ${session.getAttribute("locale")} 5 https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:40522 Wed 13 Jul 2022 15:23:46 AEST ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:33512 Tue 13 Nov 2018 13:07:00 AEDT ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:33511 Tue 13 Nov 2018 13:06:59 AEDT ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:20910 Sat 24 Mar 2018 07:57:54 AEDT ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:19884 Sat 24 Mar 2018 07:56:54 AEDT ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:22642 ab initio calculations. The generated samples, the dimensionality of which was determined by appropriate periodic boundary conditions imposed upon the generated supercells, were initially either perfectly ordered in the c-variant L1₀ superstructure ((001)-oriented monatomic planes), or completely disordered in the fcc crystalline structure. Vacancy-mediated creation of equilibrium atomic configurations was modelled by relaxing the systems at temperatures below the 'order-disorder' transition point using the Glauber algorithm implemented with the vacancy mechanism of atomic migration. The (100)-type-surface-induced heterogeneous nucleation of L1₀-order domains was observed and quantified by means of an original parameterization enabling selective determination of volume fractions of particular L1₀-variants. Due to the specific competition between the three kinds of (100)-type free surfaces, the initial c-L1₀ variant long-range order appeared to be the most stable in the cubic nanoparticle. The initially disordered samples were transformed by the creation of a specific L1₀ domain structure with a mosaic of particular L1₀-variant domains at the surfaces and almost homogeneous long-range order in the inner volume. The analysis of correlation effects revealed that chemical ordering was initiated at the free surfaces.]]> Sat 24 Mar 2018 07:17:03 AEDT ]]>