Thermal conductivity of materials based on interfacial atomic mixing

YG Liu and XQ Xue and JW Zhang and GL Ren, ACTA PHYSICA SINICA, 71, 093102 (2022).

DOI: 10.7498/aps.71.20211451

The Si/Ge single interface and superlattice structure with atom mixing interfaces are constructed. Theeffects of interfacial atomic mixing on thermal conductivity of single interface and superlattice structures arestudied by non-equilibrium molecular dynamics simulation. The effects of the number of atomic mixing layers,temperature, total length of the system and period length on the thermal conductivity for different latticestructures are studied. The results show that the mixing of two and four layers of atoms can improve thethermal conductivity of Si/Ge lattice with single interface and the few-period superlattice due to the "phononbridging" mechanism. When the total length of the system is large, the thermal conductivity of the superlatticewith atomic mixing interfaces decreases significantly compared with that of the perfect interface. The interfacialatom mixing will destroy the phonon coherent transport in the superlattice and reduce the thermal conductivityto some extent. The superlattce with perfect interface has obvious temperature effect, while the thermalconductivity of the superlattice with atomic mixing is less sensitive to temperature

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