摘要
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.
出版日期
2010年07月17日（中国期刊网平台首次上网日期，不代表论文的发表时间）
