https://nova.newcastle.edu.au/vital/access/ /manager/Index ${session.getAttribute("locale")} 5 Pores shrinkage and growth in polycrystalline hollow nanoparticles and nanotubes https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:46777 Wed 30 Nov 2022 13:14:40 AEDT ]]> Thermal conductivity and oxygen tracer diffusion of yttria stabilized zirconia by molecular dynamics https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:43694 Wed 28 Sep 2022 09:33:51 AEST ]]> Overview of SIMS-based experimental studies of tracer diffusion in solids and application to Mg self-diffusion https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:19832 Wed 27 Jul 2022 13:50:36 AEST ]]> Molecular dynamics prediction of the influence of composition on thermotransport in Ni-Al melts https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:31945 Presented at the 12th International Conference on Diffusion in Solids and Liquids (DSL-2016), 26-30 June 2016, Split, Croatia] regarding the direction of thermotransport in Al-rich liquid Ni-Al alloys. Moreover, the predicted values of the reduced heat of transport (the quantity which explicitly characterizes both the magnitude and direction of thermotransport) in Ni-Al melts, reveal fairly weak composition dependence while being practically independent of temperature at all. Accordingly, in the presence of a temperature gradient, our simulation results for the models of liquid Ni25Al75, Ni50Al50 and Ni75Al25 alloys predict consistently Ni and Al to migrate to the cold and hot ends, respectively. Meanwhile, the highest value, about 1.1 ± 0.1 eV, of the reduced heat of transport is observed for Ni50Al50 alloy model and it slightly decreases towards Al-rich and Ni-rich compositions.]]> Wed 11 Apr 2018 18:28:27 AEST ]]> Six-jump-cycle mechanism for collective correlations in nonstoichiometric intermetallic compounds https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:3276 Wed 11 Apr 2018 16:54:05 AEST ]]> Phenomenological aspects of grain boundary diffusion https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:3236 Wed 11 Apr 2018 16:40:52 AEST ]]> Finite difference solution of the diffusion equation and calculation of the interdiffusion coefficient using the Sauer-Freise and Hall methods in binary systems https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:26563 Wed 11 Apr 2018 16:03:01 AEST ]]> The sum-rule relation among phenomenological transport coefficients and its consequences in the analysis of collective diffusion problems https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:3240 Wed 11 Apr 2018 15:53:01 AEST ]]> Monte Carlo modelling of the effective diffusivity of a composite material https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:3232 Wed 11 Apr 2018 15:36:28 AEST ]]> Interdiffusion data in multicomponent alloys as a source of quantitative fundamental diffusion information https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:3233 Wed 11 Apr 2018 14:16:44 AEST ]]> Lattice Monte Carlo analyses of thermal diffusion in laminar flow https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:11478 Wed 11 Apr 2018 13:57:13 AEST ]]> Finite element modelling of oxygen diffusion and segregation at interfaces in Ag-MgO composites: parametric studies https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:4535 Wed 11 Apr 2018 13:47:31 AEST ]]> Thermal conductivity computations of sintered hollow sphere structures https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:25653 Wed 11 Apr 2018 12:46:18 AEST ]]> The lattice Monte Carlo method for solving phenomenological mass and thermal diffusion problems https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:4413 Wed 11 Apr 2018 10:11:57 AEST ]]> Phonon thermal conductivity of f.c.c. Cu by molecular dynamics simulation https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:15488 Wed 11 Apr 2018 10:03:41 AEST ]]> Recent progress in the simulation of diffusion associated with hollow and bi-metallic nanoparticles https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:8239 Wed 11 Apr 2018 09:46:23 AEST ]]> Vacancy-wind factors and collective correlation factors in nonstoichiometric B2 intermetallic compounds https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:3277 Wed 11 Apr 2018 09:45:05 AEST ]]> Interdiffusion analysis in ternary systems to process composition profiles and obtain constant interdiffusion coefficients using one compact diffusion couple https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:46729 Tue 29 Nov 2022 12:02:24 AEDT ]]> Manufacturing and compressive properties of tube-filled metal syntactic foams https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:37921 Tue 29 Jun 2021 14:47:44 AEST ]]> Fatigue characterization of functionally graded ZA27 alloy syntactic foams https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:37920 Tue 29 Jun 2021 14:41:02 AEST ]]> Influence of particle arrangement on the compression of functionally graded metal syntactic foams https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:37919 Tue 29 Jun 2021 14:26:51 AEST ]]> Insight into lattice thermal impedance via equilibrium molecular dynamics: case study on Al https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:24576 Tue 28 May 2019 16:04:42 AEST ]]> Molybdenum disilicide: diffusion, defects, diffusion correlation, and creep https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:15525 Tue 24 Aug 2021 14:38:53 AEST ]]> Functionally graded metal syntactic foam: fabrication and mechanical properties https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:37905 −3. Microstructural studies confirmed that no relevant chemical reaction occurred within the foam, in particular in the vicinity of the particle-matrix interfaces. The mechanical properties of the produced FG-MSF were evaluated using quasi-static compression testing. The results showed that the deformation mechanism of the FG-MSF is a mixed mode and varies between the two different filler layers. The energy absorption of the FG-MSF sample was increased compared to uniform syntactic foams containing only a single particle filler.]]> Tue 22 Jun 2021 18:36:18 AEST ]]> Effect of heat treatment on the compressive behavior of zinc alloy ZA27 syntactic foam https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:37904 −3. As-cast and solution heat-treated samples were tested to investigate the compressive properties of the ZA27 syntactic foam. To this end, quasi-static compression tests were conducted. In addition, microstructural analysis of the as-cast and heat-treated syntactic foams was carried out using scanning electron microscopy. The results indicate that the heat treatment alters the microstructure of the ZA27 alloy matrix from a multiphase dendrite to a spheroidized microstructure with improved ductility. Moreover, the heat treatment considerably enhances the energy absorption and plateau stress (σpl) of the syntactic foam. Optical analysis of the syntactic foams under compression shows that the dominant deformation mechanism of the as-cast foams is brittle fracture. In comparison, the heat-treated samples undergo a more ductile deformation.]]> Tue 22 Jun 2021 18:29:06 AEST ]]> Computer simulation of thermodynamic factors in Ni-Al and Cu-Ag liquid alloys https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:48571 0. On the other hand, for the total and Faber-Ziman partial structure factors, good agreement is observed only for q values outside the limit q->0. In addition, a similarity between the shapes of the thermodynamic factor composition dependence and the shape of the liquidus lines in both Ni-Al and Cu-Ag liquid alloys is noted. We highlight the significance of the presented computational and experimental study for developing and testing various models and frameworks.]]> Tue 21 Mar 2023 16:12:47 AEDT ]]> Simulation of the ionic conductivity, thermal conductivity and thermotransport of doped zirconia using molecular dynamics https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:48558 Tue 21 Mar 2023 15:38:03 AEDT ]]> Phonon thermal conductivity of the cubic and monoclinic phases of zirconia by molecular dynamics simulation https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:41986 Tue 16 Aug 2022 15:55:25 AEST ]]> Exact phenomenological theory for thermotransport in a solid binary alloy https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:46334 Tue 15 Nov 2022 12:48:54 AEDT ]]> Determination of the lattice thermal conductivity of the TiO2 polymorphs rutile and anatase by molecular dynamics simulation https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:34939 a- and c-directions. The raw data for the heat current autocorrelation function is analysed to determine the structure of the lattice thermal conductivity. It is revealed that the lattice thermal conductivity of the TiO₂ polymorphs can be decomposed into three contributions due to the acoustic short-range and long-range phonon and optical phonon modes. These three contributions can be presented in the form of simple kinetic formulae consisting of the products of the heat capacity, the square of the average phonon velocity and the average relaxation time of the acoustic short- and long-range phonon and optical phonon modes. In particular, it is shown that the average phonon velocities of the acoustic short- and long-range phonon and optical phonon modes are approximately equal to each other and can be expressed through the second-order fluctuations of the heat current vector. The effects of different simulation cell sizes at different temperatures on the lattice thermal conductivity are also investigated. Finally, the results from this work are compared with the experimental data and good agreement is found.]]> Tue 13 Apr 2021 09:30:53 AEST ]]> Simultaneous Measurement of Isotope-Free Tracer Diffusion Coefficients and Interdiffusion Coefficients in the Cu-Ni System https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:41316 Tue 07 Nov 2023 11:57:19 AEDT ]]> A new approach for analysing interdiffusion in multicomponent alloys https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:42875 2) systems. Important findings of the present investigation show that small differences in composition profiles may lead to large differences in the interdiffusion coefficients. In addition, the newly developed approach is successfully applied to experimental results for the Cu-Ni-Zn alloys annealed at 775 °C for 48 h.]]> Tue 06 Sep 2022 10:13:27 AEST ]]> Mechanical and microstructural characterization of an AZ91-activated carbon syntactic foam https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:35236 -3. The results show that no chemical reaction occurred between the AZ91 matrix and the activated carbon particles. The mechanical properties of the foam were evaluated under quasi-static compression loading conditions, and showed a consistent trend for the energy absorption of the fabricated AZ91-AC syntactic foams. The deformation mechanism of samples was a brittle fracture mode with the formation of shear bands during the fracture of all samples.]]> Tue 02 Jul 2019 15:14:51 AEST ]]> Prediction of the lattice thermal conductivity of zircon and the cubic and monoclinic phases of zirconia by molecular dynamics simulation https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:39964 Thu 30 Jun 2022 16:35:31 AEST ]]> A study of the thermal, ionic conductivities and thermotransport of calcia and gadolinia doped zirconia using molecular dynamics simulations https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:52130 Thu 28 Sep 2023 15:10:57 AEST ]]> Analysis of thermotransport and thermal and ionic conductivity in doped lanthanum gallate (LSGM) using molecular dynamics https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:52101 Thu 28 Sep 2023 14:49:07 AEST ]]> Sum-rule relationships among phenomenological coefficients: Simplifications for the analysis of segregation and chemical diffusion https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:11 Thu 25 Jul 2013 09:10:12 AEST ]]> Analysis of diffusion in high entropy alloys https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:36166 0.5Ni alloy [1, 2]. We successfully address these quasi-binary interdiffusion experiments analytically by applying the above random alloy diffusion kinetics formalisms for the case of CoCrFeMn0.5Ni in order to extract self-diffusion coefficients. This success now suggests that the quasi-binary variation of a standard interdiffusion set-up should be used more widely for diffusion studies in multicomponent alloys, especially HEAs.]]> Thu 20 Feb 2020 14:45:22 AEDT ]]> Measurement of Interdiffusion and Tracer Diffusion Coefficients in FCC Co-Cr-Fe-Ni Multi-Principal Element Alloy https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:48854 Thu 13 Apr 2023 09:53:04 AEST ]]> Comments on "Experimental assessment of the thermodynamic factor for diffusion in CoCrFeNi and CoCrFeMnNi high entropy alloys" https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:42736 Thu 01 Jun 2023 12:17:20 AEST ]]> An overview of thermotransport in fluorite-related ionic oxides https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:46801 Thu 01 Dec 2022 10:47:51 AEDT ]]> The synthesis, stability and shrinkage of hollow nanoparticles: an overview https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:7096 Sat 24 Mar 2018 10:46:25 AEDT ]]> Interdiffusion and surface-sandwich ordering in initial Ni-core-Pd-shell nanoparticle https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:7765 Sat 24 Mar 2018 08:41:56 AEDT ]]> Electronic, optical and bonding properties of CaCO₃ calcite https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:7720 Sat 24 Mar 2018 08:41:39 AEDT ]]> Reaction of a Ni-coated Al nanoparticle to form B2-NiAl: a molecular dynamics study https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:8232 Sat 24 Mar 2018 08:40:38 AEDT ]]> Lattice Monte Carlo and experimental analyses of the thermal conductivity of random-shaped cellular aluminum https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:7263 Sat 24 Mar 2018 08:33:49 AEDT ]]> Molecular dynamics study of reaction pathways in an Al-coated Ni nanoparticle https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:12358 Sat 24 Mar 2018 08:18:33 AEDT ]]> Molecular dynamics simulation of diffusion in a (110) B2-NiAl film https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:12357 Sat 24 Mar 2018 08:18:31 AEDT ]]> Electronic and optical properties of anatase TiO₂ nanotubes https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:9886 Sat 24 Mar 2018 08:12:47 AEDT ]]> Molecular dynamics simulation of the alloying reaction in Al-coated Ni nanoparticle https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:10230 Sat 24 Mar 2018 08:11:27 AEDT ]]> Molecular dynamics simulation of the thermophysical properties of an undercooled liquid Ni₅₀Al₅₀ alloy https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:10232 Sat 24 Mar 2018 08:11:25 AEDT ]]> Molecular dynamics study of density, surface energy and self-diffusion in a liquid Ni₅₀Al₅₀ alloy https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:10233 Sat 24 Mar 2018 08:11:25 AEDT ]]> Numerical characterization of anisotropic heat sink composites https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:12116 Sat 24 Mar 2018 08:11:02 AEDT ]]> Solving complex thermal and mass transport problems with the Lattice Monte Carlo method https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:12115 Sat 24 Mar 2018 08:11:02 AEDT ]]> Molecular dynamics simulation of surface segregation in a (110) B2-NiAl thin film https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:18160 Sat 24 Mar 2018 08:04:38 AEDT ]]> Diffusion correlation effects of molybdenum and silicon in molybdenum disilicide https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:17431 b structure of molybdenum disilicide are calculated by a direct Monte Carlo simulation technique. Correlation factors for Si diffusion on its sublattice are compared with literature values that were calculated using a more complicated Monte Carlo method based on the matrix approach. It is shown that there is no need for this complicated approach and that the direct Monte Carlo simulation technique gives highly accurate correlation factors. Correlation factors and anisotropy ratios of vacancy-mediated diffusion in both sublattices are deduced and compared with experimental data. Tracer correlation in the tetragonal direction is shown to contribute 0.40 eV (i.e. over 55%) of the migration energy of the corresponding Si diffusivity. Two possible jump rates for Si diffusion are separately estimated. Mo diffusion correlation factors are calculated using the direct Monte Carlo technique. A comparison with experiment is made and the ratio of two possible jump rates is also estimated.]]> Sat 24 Mar 2018 08:01:40 AEDT ]]> Theoretical study of the heat of transport in a liquid Ni50Al50 alloy: Green-Kubo approach https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:17348 Sat 24 Mar 2018 08:01:40 AEDT ]]> Energy cost of heat activating serpentinites for CO₂ storage by mineralisation https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:20098 −1, to minimise secondary CO₂ emissions generated from the thermal activation of serpentinite. A CO₂ penalty of about 7% yields 0.93 net tonne of available active serpentine per tonne of serpentinite feedstock. The cost for serpentinite heat activation for this practical heating strategy amounts to A$ 1.25 per tonne of available active serpentine.]]> Sat 24 Mar 2018 08:00:07 AEDT ]]> Molecular dynamics determination of the time-temperature-transformation diagram for crystallization of an undercooled liquid Ni₅₀Al₅₀ alloy https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:17765 Sat 24 Mar 2018 07:57:29 AEDT ]]> Decomposition model for phonon thermal conductivity of a monatomic lattice https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:19838 Sat 24 Mar 2018 07:57:04 AEDT ]]> A structural model for surface-enhanced stabilization in some metallic glass formers https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:19883 .₅Pd₂.₃Cu₂₆.₉Si₁₆.₃ can be united using this structural model. This model may be useful for the interpretation of surface structure of other liquid alloys with a high glass forming ability. In addition, it suggests the possibility of guiding the design of the surface coating of solid containers for the stabilization of undercooled liquids.]]> Sat 24 Mar 2018 07:56:54 AEDT ]]> Molecular dynamics simulation of alloying in an Al-coated Ti nanoparticle https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:19885 Sat 24 Mar 2018 07:56:54 AEDT ]]> First-principles calculations of a corrugated anatase TiO₂ surface https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:21765 Sat 24 Mar 2018 07:53:07 AEDT ]]> Thermotransport in binary system: case study on Ni50Al50 melt https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:18823 Sat 24 Mar 2018 07:51:08 AEDT ]]> Vibrational contribution to thermal transport in liquid cooper: equilibrium molecular dynamics study https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:18556 Sat 24 Mar 2018 07:50:15 AEDT ]]> Recent advances in the prediction of the thermal properties of syntactic metallic hollow sphere structures https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:5252 Sat 24 Mar 2018 07:46:36 AEDT ]]> Thermal properties of composite materials and porous media: lattice-based Monte Carlo approaches https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:6655 Sat 24 Mar 2018 07:46:09 AEDT ]]> Analysis of the formation of hollow nanocrystals: theory and Monte Carlo simulation https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:70 Sat 24 Mar 2018 07:42:09 AEDT ]]> Analysis of vacancies produced at non-equilibrium concentrations by interdiffusion https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:63 Sat 24 Mar 2018 07:42:03 AEDT ]]> Phonon-mediated heat dissipation in a monatomic lattice: case study on Ni https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:26345 Sat 24 Mar 2018 07:35:51 AEDT ]]> Molecular dynamics simulation of alloying in a Ti-coated Al nanoparticle https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:25821 Sat 24 Mar 2018 07:34:40 AEDT ]]> Molecular dynamics prediction of phonon-mediated thermal conductivity of f.c.c. Cu https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:28686 T⁻¹, following an exponent close to -1.4 in agreement with previous calculations on the Ar model. Phonon thermal conductivity of Cu is found to be about one order of magnitude higher than Ar. The phonon contribution to the total thermal conductivity of Cu can be estimated to be about 0.5% at 1300 K and about 10% at 90 K.]]> Sat 24 Mar 2018 07:30:13 AEDT ]]> Interdiffusion in ionic compounds https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:26671 Sat 24 Mar 2018 07:26:54 AEDT ]]> Two-fluid nature of phonon heat conduction in a monatomic lattice https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:26706 Sat 24 Mar 2018 07:26:20 AEDT ]]> Influence of the interatomic potential on thermotransport in binary liquid alloys: case study on NiAl https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:30178 50Al50 melt with the embedded-atom method potential developed in [G.P. Purja Pun, Y. Mishin, Phil. Mag., 2009, 89, 3245]. The principal objective of the work is to quantitatively characterise and analyse thermotransport in the system, i.e. diffusion driven by a temperature gradient. In addition, direct phenomenological coefficients for mass and thermal transport are also evaluated and analysed in the process. Furthermore, the results obtained are compared with previously published data for a different model of Ni50Al50 melt with an alternative embedded-atom method potential for the alloy as well as with experiment where possible. It is found that both potentials are able to consistently predict both direct transport coefficients over a wide temperature range. However, these two potentials are found to be inconsistent in characterising the cross-coupled heat and mass transport, predicting even different directions (sign) of the heat of thermotransport. The origin of this difference is discussed in the paper in detail.]]> Sat 24 Mar 2018 07:26:15 AEDT ]]> Molecular dynamics study of phonon-mediated thermal transport in a Ni₅₀Al₅₀ melt: case analysis of the influence of the process on the kinetics of solidification https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:27066 Sat 24 Mar 2018 07:25:19 AEDT ]]> A lattice Monte Carlo analysis on chemical reaction with moving boundary https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:23332 Sat 24 Mar 2018 07:15:15 AEDT ]]> The Thermal Conductivity of Magnesite, Dolomite and Calcite as Determined by Molecular Dynamics Simulation https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:50639 Mon 31 Jul 2023 16:27:54 AEST ]]> Thermodiffusion and ion transport in doped ceria by molecular dynamics simulations https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:43595 Mon 26 Sep 2022 14:44:43 AEST ]]> The diffusion isotope effect and diffusion mechanism in liquid Cu-ag and Cu-Ni alloys https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:49587 Mon 22 May 2023 12:29:01 AEST ]]> Activation volume dominated diffusivity of Ni50Al50 melt under extreme conditions https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:44527 50Al50 melt under high pressures. While the tracer diffusion coefficients at the equilibrium state predicted by Green-Kubo and the Einstein equations follow the Arrhenius relationship and agree well with the experimental and theoretical results, a linear relationship between the logarithm of tracer diffusion coefficients and the external pressure is addressed in term of an activation volume modified Arrhenius relations. It is understood that the autocorrelation velocity functions (VACF) characterizes the capacity of an atom memorizing the velocity, which has also been considered as one of important approaches revealing thermodynamics, kinetics and structure relaxation dynamics of melts. The onset of the negative region of VACF is in line with the plateau of the meaning square displacement representing the cage effect of the system. The initial damping oscillations of VACFs are due to the momentum relaxation caused by the collision between the tagged atoms and its neighbor ones while the subsequent rises result from the energy relaxation. This work provides an insight into the physical factors controlling these dynamic behaviors under extreme conditions of Ni-Al, which could be extended to the other advanced materials.]]> Mon 17 Oct 2022 09:38:37 AEDT ]]> Ionic and thermal conductivity of pure and doped ceria by molecular dynamics https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:40417 Mon 11 Jul 2022 14:44:49 AEST ]]> Interdiffusion and thermotransport in Ni-Al liquid alloys https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:45841 21.5Al78.5 melt (only qualitative result is available so far).]]> Mon 07 Nov 2022 14:03:09 AEDT ]]> Monte Carlo methods in solid state diffusion https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:33283 Fri 28 Sep 2018 15:47:22 AEST ]]> Mass and thermal transport in liquid Cu-Ag alloys https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:47755 Fri 27 Jan 2023 10:17:51 AEDT ]]> Dynamic compression of functionally-graded metal syntactic foams https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:37955 Fri 17 Nov 2023 11:42:01 AEDT ]]> Relationships between chemical and tracer diffusion coefficients in strongly ionic crystals https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:53023 Fri 17 Nov 2023 11:30:04 AEDT ]]> Impact loading of functionally graded metal syntactic foams https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:49148 Fri 05 May 2023 12:14:03 AEST ]]>