Heat transfer properties and molecular mechanisms of cuspidine (Ca4Si2O7F2): An atomic-scale molecular dynamics study

• Equilibrium molecular dynamics simulations were conducted to evaluate the thermal conductivity of cuspidine in the temperature range of 293 to 1673 K. • The thermal conductivity of cuspidine decreases significantly from 14.3 to 3.4 W/m·K with increasing temperature. • The phonon scattering is the...
Ausführliche Beschreibung

• Equilibrium molecular dynamics simulations were conducted to evaluate the thermal conductivity of cuspidine in the temperature range of 293 to 1673 K. • The thermal conductivity of cuspidine decreases significantly from 14.3 to 3.4 W/m·K with increasing temperature. • The phonon scattering is the main contributor to the reduced thermal conductivity of cuspidine at higher temperatures. Ausführliche Beschreibung