辐照模拟调研相关文献.pptxVIP

Molecular dynamics study on interfacial thermal conductance of SiC compositePresenter: Chengcheng DengSupervisor: Nuo YangBackgroundSiCf/SiC (SiC fiber-reinforced SiC-matrix composites) ——important candidate structure materials for nuclear reactors (Fusion reactor/HTGR/LWR)PromiseHigh radiation stabilityHigh-temperature strengthChemical inertnessLow induced-activityLow after-heat BackgroundChallengesBackgroundBoth experiment and simulation studies have revealed the degradation of thermal conductivity for SiC composites after irradiation. Interface thermal resistance has huge negative influences on the thermal conductivity of the composites.Objective of this study:-Investigate the effect of SiC/graphite interface structure and irradiation on the thermal conductance by using MD simulation.-Understand the mechanism of interfacial transport phenomena.MethodologyMD simulation:Equilibrium molecular dynamics (EMD): fluctuation dissipation theorem Green-Kubo methodNon-equilibrium molecular dynamics (NEMD): classical Fourier’s LawNEMD is more suitable to study inhomogeneous system (interface).Reverse NEMD (rNEMD):the heat flux is imposed on the system by the unphysical velocity exchange, after reaching steady state;the energy exchange and heat flux is balanced in the opposite direction.MethodologyFive SiC/C composite models:(meet PBC)a is the angle between the graphite plane and SiC; (a=56.7°M56)M0 : 8a0×82a0×10a0M28/M56/M77: 8a0×82a0×7a0M90: 8a0×82a0×9a0MethodologyLAMMPS:SiC potential:modified analytical bond-order Tersoff-type potential (for thermal conductivity)hybrid Tersoff-ZBL potential (for irradiation)Graphite potential:adaptive intermolecular reactive empirical bond order (AIREBO) potentialInitialization:Equilibrated at T=300K by NPH ensembleAfter NPH relaxation, convert to NVE ensembleMethodologyInterfacial thermal conductance:Interfacial energy:Vibrational density of states (VDOS):Methodologyirradiation simulation: In order to ensure the system was sufficien