Thermal transport property of investigated by molecular Ge34 and d-Ge dynamics and the Slack's equation

(整期优先)网络出版时间:2010-07-17
/ 1
Inthisstudy,weevaluatethevaluesoflatticethermalconductivityκLoftypeIIGeclathrate(Ge34)anddiamondphaseGecrystal(d-Ge)withtheequilibriummoleculardynamics(EMD)methodandtheSlack'sequation.ThekeyparametersoftheSlack'sequationarederivedfromthethermodynamicpropertiesobtainedfromthelatticedynamics(LD)calculations.TheempiricalTersoff'spotentialisusedinbothEMDandLDsimulations.Thethermalconductivitiesofd-Gecalculatedbybothmethodsareinaccordancewiththeexperimentalvalues.ThepredictionsoftheSlack'sequationareconsistentwiththeEMDresultsabove250KforbothGe34andd-Ge.Inatemperaturerangeof200-1000K,theκLvalueofd-GeisaboutseveraltimeslargerthanthatofGe34.