https://nova.newcastle.edu.au/vital/access/ /manager/Index ${session.getAttribute("locale")} 5 Self-diffusion in a triple-defect A-B binary system: Monte Carlo simulation https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:40522 Wed 13 Jul 2022 15:23:46 AEST ]]> A thermal analysis on self-propagating high temperature synthesis in joining technology https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:12359 Wed 11 Apr 2018 17:19:08 AEST ]]> A Lattice Monte Carlo analysis on coupled reaction and mass diffusion https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:9706 Wed 11 Apr 2018 16:46:32 AEST ]]> Theoretical and Lattice Monte Carlo analyses on thermal conduction in cellular metals https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:9704 Wed 11 Apr 2018 14:21:30 AEST ]]> Mechanical properties of aluminium foam derived from infiltration casting of salt dough https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:14834 Wed 11 Apr 2018 14:15:12 AEST ]]> Tailoring elastic properties of PLGA/TiO2 biomaterials https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:14843 Wed 11 Apr 2018 14:09:21 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 ]]> 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 ]]> The thermal conductivity decomposition of calcite calculated by molecular dynamics simulation https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:34940 NPT, NVT and NVE ensembles in the a- and c- directions. It is revealed that the lattice thermal conductivity can be decomposed into three contributions due to the optical, acoustic short- and long-range phonon modes. Finally, results from this study can be compared with previous related dielectric materials and experimental studies, with good agreement.]]> Thu 03 Oct 2019 14:11:00 AEST ]]> Carbon nanotubes as reinforcement in composites: a review of the analytical, numerical and experimental approaches https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:34753 Thu 02 May 2019 12:12:09 AEST ]]> Non-linear calculations of transient thermal conduction in composite materials https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:7256 Sat 24 Mar 2018 08:33:51 AEDT ]]> A refined finite element analysis on the thermal conductivity of perforated hollow sphere structures https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:7271 Sat 24 Mar 2018 08:33:48 AEDT ]]> A comparative study of Knudsen diffusion in cellular metals https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:12360 Sat 24 Mar 2018 08:18:31 AEDT ]]> Numerical simulation of Knudsen diffusion in metallic foam https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:12361 Sat 24 Mar 2018 08:18:31 AEDT ]]> Ab-initio electronic structure, optical, dielectric and bonding properties of lizardite-1T https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:12465 Sat 24 Mar 2018 08:17:50 AEDT ]]> First-principles study of the electronic, optical and bonding properties in dolomite https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:12461 Sat 24 Mar 2018 08:17:50 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 ]]> Spin-orbit and modified Becke-Johnson potential effects on the electronic properties of bulk Ge: a density functional theory study https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:18271 Sat 24 Mar 2018 08:04:23 AEDT ]]> Influence of the joint shape on the uniaxial mechanical properties of non-homogeneous bonded perforated hollow sphere structures https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:18270 Sat 24 Mar 2018 08:04:22 AEDT ]]> Optimized Lattice Monte Carlo for thermal analysis of composites https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:17351 Sat 24 Mar 2018 08:01:43 AEDT ]]> Application of the distinct element method and the extended finite element method in modelling cracks and coalescence in brittle materials https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:20741 Sat 24 Mar 2018 08:00:23 AEDT ]]> Mechanical properties and micro-deformation of sintered metallic hollow sphere structure https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:19601 Sat 24 Mar 2018 07:58:22 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 ]]> 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 ]]> On the mechanical anisotropy of the compressive properties of aluminium perlite syntactic foam https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:27353 Sat 24 Mar 2018 07:39:37 AEDT ]]> Topological electronic states of bismuth selenide thin films upon structural surface defects https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:24514 Sat 24 Mar 2018 07:13:11 AEDT ]]> 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 ]]>