标题： 通过谱能量交换揭示界面非弹性声子散射和热导率的粗糙度效应 显示英文标题

标题： Uncovering the roughness effect on inelastic phonon scattering and thermal conductance at interface via spectral energy exchange

摘要： 理解界面热传导机制对于电子设备的热管理至关重要。近期实验表明界面粗糙度对非弹性声子散射和界面热导率（ITC）有显著影响，但理论建模和背后的物理机制仍不清楚。通过带有量子修正的非平衡分子动力学模拟，我们预测了尖锐和粗糙Si/Al界面的ITC，并与广泛温度范围内的实验结果高度一致。我们进一步引入了一种新的频谱能量交换分析方法，该方法揭示了相较于粗糙界面，尖锐界面周围存在更多的高频声子湮灭和中频声子生成。然而，由于独特的界面模式出现，在粗糙界面处低频声子表现出意外更强的非弹性散射以及对ITC更大的贡献。因此，我们的工作推动了固/固界面热传导的方法论和理解，并可能有助于热界面材料的设计和优化。 显示英文摘要

摘要： Understanding the mechanism of interfacial thermal transport is crucial for thermal management of electronics. Recent experiments have shown the strong impact of interfacial roughness on inelastic phonon scattering and interfacial thermal conductance (ITC), while the theoretical modeling and underlying physics remain missing. Through non-equilibrium molecular dynamics simulations with quantum correction, we predict ITC of both sharp and rough Si/Al interfaces in a good agreement with experimental results in a broad range of temperatures. We further introduce a novel spectral energy exchange analysis, which reveals more annihilation of high-frequency phonons and generation of moderate-frequency phonons around the sharp interface compared to its rough counterpart. However, the low-frequency phonons at rough interface shows unexpected stronger inelastic scattering and larger contribution to ITC due to unique emerging interfacial modes. Our work thus promotes both the methodology and understanding of interfacial thermal transport at solid/solid interfaces, and may benefit the design and optimization of thermal interface materials.