Vibrational contribution to thermal transport in liquid cooper: Equilibrium molecular dynamics study

Evteev, Alexander V.; Momenzadeh, Leila; Levchenko, Elena V.; Belova, Irina V.; Murch, Graeme E.

doi:10.1016/j.commatsci.2014.09.028

Cited by 4 publications

(3 citation statements)

References 47 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Accordingly, Eqs. 1 and 3 suggest that 𝑘𝑘 can be represented as the following equation [26,27]: In accordance with McGaughey and Kaviany [12,28] and our previous work [21,23,24], phonons with a limiting value of relaxation time are accounted by 𝑘𝑘 𝑎𝑎𝑎𝑎,𝑠𝑠ℎ which is the first term of the thermal conductivity in Eq. 4.…”

Section: Methodssupporting

confidence: 64%

“…The thermal conductivity determined in our previous work was calculated very precisely in the framework of equilibrium MD simulations through the Green-Kubo formalism at different temperatures [21][22][23][24]. In anisotropic crystals such as magnesite, dolomite and calcite, the lattice thermal conductivity, 𝑘𝑘 𝑙𝑙 , can be described by the Green-Kubo formalism in the 𝑙𝑙 direction, in terms of the time integral of the HCACF, 〈𝑱𝑱 𝑙𝑙 (𝑡𝑡)𝑱𝑱 𝑙𝑙 (0)〉:…”

Section: Methodsmentioning

confidence: 99%

“…4 (𝐴𝐴 𝑎𝑎𝑎𝑎,𝑠𝑠ℎ , 𝜏𝜏 𝑎𝑎𝑎𝑎,𝑠𝑠ℎ , 𝐴𝐴 𝑎𝑎𝑎𝑎,𝑙𝑙𝑙𝑙 , 𝜏𝜏 𝑎𝑎𝑎𝑎,𝑙𝑙𝑙𝑙 , 𝐵𝐵 𝑜𝑜𝑜𝑜,𝑖𝑖 , 𝜏𝜏 𝑜𝑜𝑜𝑜 and 𝜔𝜔 𝑜𝑜𝑜𝑜 ). Aside from the above mentioned method, the thermal conductivity can be calculated with the integral from the raw HCACF, provided that the convergence is clear and has a constant value, which can be obtained from the raw data from the MD simulations [23]. In this study, we compare these two ways and then the results are compared with the available experimental data.…”

Section: Diffusion and Thermal Transport In Bulk And Nano-materialsmentioning

confidence: 99%

See 2 more Smart Citations

The Thermal Conductivity of Magnesite, Dolomite and Calcite as Determined by Molecular Dynamics Simulation

Momenzadeh¹,

Moghtaderi²,

Liu³

et al. 2018

Self Cite

View full text Add to dashboard Cite

In this study, the phonon-based thermal conductivity of magnesite (MgCO3) and dolomite (CaMg(CO3)2) is calculated and compared with an earlier recent calculation on calcite (CaCO3). Equilibrium molecular dynamics simulation by way of the elegant Green-Kubo formalism is used for calculating the thermal conductivity. The thermal conductivity is investigated over a wide temperature range (from 200 K to 800 K) for all of the above mentioned materials. The most reliable potential parameters are used for characterising the interatomic interactions. In all of the models, two independent mechanisms are considered. The first is temperature independent, which is relevant to the acoustic short-range and optical phonons, and the other is temperature dependent, which is linked to the acoustic long-range phonons. In the study, the heat current autocorrelation function (HCACF) is calculated over the averages of the NPT, NVT and NVE ensembles in the x- and z- directions. In addition, it is shown that the optical, acoustic short- and long-range phonon modes are the main contributors to the decomposition model of the thermal conductivity. In a further investigation, the effects of the computational cell sizes on the thermal conductivity are investigated with five different simulation blocks containing 30, 240, 810, 1920 and 6480 atoms. Finally, this research provides a comparison of the thermal conductivity from this study and experimental studies: they are in good agreement.

show abstract