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Heat transfer at the interface between two materials is becoming increasinglyimportant as the size of electronic devices shrinks. Most studies concentrateon the interfacial thermal conductance between either crystalline-crystallineor amorphous-amorphous materials. Here, we investigate the interfacial thermalconductance at crystalline-amorphous interfaces using non-equilibrium moleculardynamics simulations. Specifically, gold and two different materials, siliconand silica, in both their crystalline and amorphous structures, have beenconsidered. The findings reveal that the interfacial thermal conductancebetween amorphous structures and gold is significantly higher as compared tocrystalline structures for both planar and rough interfaces ($\approx$ 152MW/(m$^2$K) for gold-amorphous silicon and $\approx$ 56 MW/(m$^2$K) forgold-crystalline silicon). We explain this increase by two factors~:~therelative commensurability between amorphous silicon/silica and gold leads toenhanced bonding and cross-correlations of atomic displacements at theinterface, contributing to enhance phonon elastic transmission. Inelasticphonon transmission is also enhanced due to the relative larger degree ofanharmonicity characterizing gold-amorphous silicon/silica. We also show thatall the vibrational modes that participate to interfacial heat transfer aredelocalized and use the Ioffe-Regel (IR) criterion to separate thecontributions of propagating~(propagons) and non-propagating modes~(diffusons).In particular, we demonstrate that, while at gold-amorphous silicon interfaceselastic phonon scattering involves propagons and inelastic phonon scatteringinvolves a mixture of propagons and diffusons, in gold-amorphous silica, allmodes transmitting energy at the interface are diffusons.

Enhanced thermal conductance at interfaces between gold and amorphous silicon and amorphous silica