https://nova.newcastle.edu.au/vital/access/ /manager/Index ${session.getAttribute("locale")} 5 Structural organization in the Cu₈₀Zr₂₀ metallic glass https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:17766 80Zr₂₀ metallic glass during melt quenching are studied by molecular dynamics simulation using statistical-geometrical analysis based on Voronoi polyhedra and cluster analysis. The morphology and size distribution of polyhedral nanoclusters in the glass structure are investigated.]]> Wed 19 Oct 2022 15:15:17 AEDT ]]> Stability and shrinkage by diffusion of hollow nanotubes https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:3466 Wed 11 Apr 2018 14:46:37 AEST ]]> Composition effect on shrinkage of hollow binary alloy nanospheres https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:7832 0.5 the ratio of the atomic fluxes approaches the self-diffusion ratio as x increases.]]> Wed 11 Apr 2018 14:12:23 AEST ]]> Modelling of the formation of Pd-Ni alloy nanoparticles by interdiffusion https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:4841 Wed 11 Apr 2018 14:05:14 AEST ]]> Surface-sandwich segregation phenomena in bimetallic Ag-Ni and Pd-Ni nanoparticles: a molecular dynamics study https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:7831 Wed 11 Apr 2018 13:53:53 AEST ]]> Molecular dynamics study of carbon diffusion in austenite https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:803 Wed 11 Apr 2018 13:53:12 AEST ]]> Theoretical studies of diffusion kinetics in austenite https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:4843 Wed 11 Apr 2018 13:14:12 AEST ]]> Carbon diffusion in cementite: a molecular dynamics study https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:7945 Wed 11 Apr 2018 13:08:39 AEST ]]> Atomic mechanism of carbon diffusion in cementite https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:4842 Wed 11 Apr 2018 11:44:15 AEST ]]> Theoretical analysis and atomistic modelling of diffusion and stability of pure element hollow nanospheres and nanotubes https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:4414 Wed 11 Apr 2018 09:25:06 AEST ]]> Computer simulation of diffusion and reaction in metallic nanoparticles https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:18197 Tue 23 Jun 2015 18:36:14 AEST ]]> Molecular dynamics simulation and theoretical analysis of carbon diffusion in cementite https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:7058 Sat 24 Mar 2018 08:38:03 AEDT ]]> Formation of a hollow binary alloy nanosphere: a kinetic Monte Carlo study https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:8316 Sat 24 Mar 2018 08:36:50 AEDT ]]> Cluster model of the structural organization of amorphous iron https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:11480 Sat 24 Mar 2018 08:10:24 AEDT ]]> Semigrand Canonical and Kinetic Monte Carlo simulations of binary B2-ordered nano-films with triple defects https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:20910 Sat 24 Mar 2018 07:57:54 AEDT ]]> Structure change of the Cu₆₄Zr₃₆ metallic glass in the conditions of uniaxial deformation https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:19825 Sat 24 Mar 2018 07:56:55 AEDT ]]> Self-diffusion and order-order kinetics in B2-ordering AB binary systems with a tendency for triple-defect formation: Monte Carlo simulation https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:19884 Sat 24 Mar 2018 07:56:54 AEDT ]]> Molecular dynamics simulation of the heteroepitaxial growth of Cu-Pd solid solution films on Pd(001) https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:19770 Sat 24 Mar 2018 07:54:25 AEDT ]]> Structural stability and energy of a Pd<sub>2</sub>Ni nanofilm: ab initio calculations https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:16939 2Ni surface–sandwich ordering at the nanoscale. These findings open up a range of opportunities for the synthesis of new kinds of Pd-Ni nanostructures such as a five-layer Pd₂Ni nanofilm from which a Pd₂Ni nanotube might be fabricated. In this paper, we report on an ab initio spatial optimization and structural energy calculation of a five-layer Pd₂Ni nanofilm, which are performed using plane-wave pseudopotential total energy calculations in the generalized gradient approximation of density functional theory. The results of the ab-initio calculations show that the five-layer Pd₂Ni nanofilm is structurally stable and its energy is ~0.4 eV higher than the energy of a bulk crystal alloy having the same composition.]]> Sat 24 Mar 2018 07:51:50 AEDT ]]> Molecular dynamics study of mass transport properties of liquid Cu-Ag alloys https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:29198 Sat 24 Mar 2018 07:36:45 AEDT ]]> Comparison of the Sauer-Freise and Hall methods for obtaining interdiffusion coefficients in binary alloys https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:27421 Sat 24 Mar 2018 07:35:23 AEDT ]]> Molecular dynamics simulation of surface segregation, diffusion and reaction phenomena in equiatomic Ni-Al systems https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:25820 Sat 24 Mar 2018 07:34:42 AEDT ]]> Relaxed atomic structure of the interphase boundary in a 'hemispherical nanoparticle-crystal' heterogeneous system https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:3463 Sat 24 Mar 2018 07:20:32 AEDT ]]> Structural organization of icosahedral coordination polyhedra in a molecular dynamics model of the Ni₆₀Ag₄₀ metallic glass https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:4826 Sat 24 Mar 2018 07:18:48 AEDT ]]> Shrinking kinetics by vacancy diffusion of hollow binary alloy nanospheres driven by the Gibbs-Thomson effect https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:4829 Sat 24 Mar 2018 07:18:46 AEDT ]]> Regularity of self-organization of the atomic structure of the interphase boundary in a crystal-nanoparticle heterosystem https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:4828 Sat 24 Mar 2018 07:18:45 AEDT ]]> Determining a tracer diffusivity by way of the Darken-Manning equation for interdiffusion in binary alloy systems https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:22917 Sat 24 Mar 2018 07:16:27 AEDT ]]> Structural, electronic and optical properties of titania nanotubes https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:22596 Sat 24 Mar 2018 07:15:59 AEDT ]]> The Manning factor for direct exchange and ring diffusion mechanisms https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:33291 Fri 28 Sep 2018 15:54:20 AEST ]]>