https://ogma.newcastle.edu.au/vital/access/ /manager/Index en-au 5 About the Shape of the Crystallization Front of the Semiconductor Nanowires https://ogma.newcastle.edu.au/vital/access/ /manager/Repository/uon:50484 Wed 26 Jul 2023 18:57:43 AEST ]]> Molecular dynamics prediction of the influence of composition on thermotransport in Ni-Al melts https://ogma.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 ]]> Phonon thermal conductivity of f.c.c. Cu by molecular dynamics simulation https://ogma.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://ogma.newcastle.edu.au/vital/access/ /manager/Repository/uon:8239 Wed 11 Apr 2018 09:46:23 AEST ]]> Insight into lattice thermal impedance via equilibrium molecular dynamics: case study on Al https://ogma.newcastle.edu.au/vital/access/ /manager/Repository/uon:24576 Tue 28 May 2019 16:04:42 AEST ]]> Insight into interrelation between single-particle and collective diffusion in binary melts https://ogma.newcastle.edu.au/vital/access/ /manager/Repository/uon:44948 Tue 25 Oct 2022 10:57:30 AEDT ]]> Thermodynamics of Silicon Nanowire Growth under Unintended Oxidation of Catalytic Particles https://ogma.newcastle.edu.au/vital/access/ /manager/Repository/uon:52570 Tue 17 Oct 2023 15:40:27 AEDT ]]> Composition dependence of diffusion and thermotransport in Ni-Al melts: a step towards molecular dynamics assisted databases https://ogma.newcastle.edu.au/vital/access/ /manager/Repository/uon:30662 Tue 01 Oct 2019 13:35:39 AEST ]]> Vapor–Liquid–Solid Growth of Nanowires under the Conditions of External Faceting https://ogma.newcastle.edu.au/vital/access/ /manager/Repository/uon:55765 Thu 20 Jun 2024 17:03:05 AEST ]]> The synthesis, stability and shrinkage of hollow nanoparticles: an overview https://ogma.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://ogma.newcastle.edu.au/vital/access/ /manager/Repository/uon:7765 Sat 24 Mar 2018 08:41:56 AEDT ]]> Reaction of a Ni-coated Al nanoparticle to form B2-NiAl: a molecular dynamics study https://ogma.newcastle.edu.au/vital/access/ /manager/Repository/uon:8232 Sat 24 Mar 2018 08:40:38 AEDT ]]> Molecular dynamics study of reaction pathways in an Al-coated Ni nanoparticle https://ogma.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://ogma.newcastle.edu.au/vital/access/ /manager/Repository/uon:12357 Sat 24 Mar 2018 08:18:31 AEDT ]]> Molecular dynamics simulation of the alloying reaction in Al-coated Ni nanoparticle https://ogma.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://ogma.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://ogma.newcastle.edu.au/vital/access/ /manager/Repository/uon:10233 Sat 24 Mar 2018 08:11:25 AEDT ]]> Molecular dynamics simulation of surface segregation in a (110) B2-NiAl thin film https://ogma.newcastle.edu.au/vital/access/ /manager/Repository/uon:18160 Sat 24 Mar 2018 08:04:38 AEDT ]]> Theoretical study of the heat of transport in a liquid Ni50Al50 alloy: Green-Kubo approach https://ogma.newcastle.edu.au/vital/access/ /manager/Repository/uon:17348 Sat 24 Mar 2018 08:01:40 AEDT ]]> Molecular dynamics determination of the time-temperature-transformation diagram for crystallization of an undercooled liquid Ni₅₀Al₅₀ alloy https://ogma.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://ogma.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://ogma.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://ogma.newcastle.edu.au/vital/access/ /manager/Repository/uon:19885 Sat 24 Mar 2018 07:56:54 AEDT ]]> Thermotransport in binary system: case study on Ni50Al50 melt https://ogma.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://ogma.newcastle.edu.au/vital/access/ /manager/Repository/uon:18556 Sat 24 Mar 2018 07:50:15 AEDT ]]> Phonon-mediated heat dissipation in a monatomic lattice: case study on Ni https://ogma.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://ogma.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://ogma.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 ]]> Two-fluid nature of phonon heat conduction in a monatomic lattice https://ogma.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://ogma.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://ogma.newcastle.edu.au/vital/access/ /manager/Repository/uon:27066 Sat 24 Mar 2018 07:25:19 AEDT ]]> Diffusion in Ni-Zr Melts: Insights from Statistical Mechanics and Atomistic Modeling https://ogma.newcastle.edu.au/vital/access/ /manager/Repository/uon:42615 < cNi < 0.5 both single-particle and collective diffusion dynamics slow down homogeneously upon undercooling of Ni–Zr melts. Furthermore, it is inferred that such homogeneous dynamical slowdown is related to the enhanced stability of undercooled melt against crystallization. As a consequence, Ni–Zr alloys within this composition range are identified as viable glass formers.]]> Fri 26 Aug 2022 15:47:33 AEST ]]> About a fundamental uncertainty of the contact angle of the catalyst drop on the top of the nanowire https://ogma.newcastle.edu.au/vital/access/ /manager/Repository/uon:46385 Fri 09 Dec 2022 11:48:59 AEDT ]]>