https://nova.newcastle.edu.au/vital/access/ /manager/Index en-au 5 https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:48558 Tue 21 Mar 2023 15:38:03 AEDT ]]> 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 ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:52101 Tue 07 May 2024 08:39:03 AEST ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:39964 Thu 30 Jun 2022 16:35:31 AEST ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:52130 Thu 28 Sep 2023 15:10:57 AEST ]]> 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 ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:50639 Mon 31 Jul 2023 16:27:54 AEST ]]>