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Non-equilibrium molecular dynamics (NEMD) simulations are used to compute the phonon thermal conductivity (k) for liquids and glasses of composition Mg 2 SiO 4 , CaMgSi 2 O 6 , and NaAlSi 3 O 8  at 2000-4500 K and 0-30 GPa based on classical potentials. These compositions span the range of melt polymerization states in natural systems at ambient pressure. The NEMD results compare well with available laboratory measurements on molten NaAlSi 3 O 8  and CaMgSi 2 O 6  at 1 bar. Thermal conductivities decrease with increasing temperature (T), increase with increasing pressure (P), and at low pressure increase slightly as the mean coordination number of Si and Al around oxygen increases, in the sequence Mg 2 SiO 4 , CaMgSi 2 O 6 , and NaAlSi 3 O 8 . At 3500 K, the thermal conductivity of CaMgSi 2 O 6  at 0, 10, 20, and 30 GPa is 1.1, 2.1, 2.5, and 3 W/mK, respectively. At ambient pressure (0.2 ± 0.15 GPa), k = 1.2 and 0.5 W/mK at 2500 and 4500 K, respectively, for CaMgSi 2 O 6 . For NaAlSi 3 O 8  composition, k varies from 1.7 to 2.7 W/mK at 3050 K for pressures of 6 and 30 GPa, respectively. Mg 2 SiO 4  liquid at ambient pressure (0.07 ± 0.16 GPa) is found to have thermal conductivities of 1.36 and 0.7 W/mK at 2500 and 4500 K, respectively. Tables giving computed k values for all compositions are included for state points studied. The trade-off between T and P implies that the phonon thermal conductivity of silicate liquids at mantle depths increases substantially (factor of 2-3) along isentropes.

american mineralogist

Thermal conductivity of molten and glassy NaAlSi 3 O 8 , CaMgSi 2 O 6 , and Mg 2 SiO 4  by non-equilibrium molecular dynamics at elevated temperature and pressure