标题： 揭示压缩塑料晶体中热传输机制的深度势能辅助方法 显示英文标题

标题： Unveiling the thermal transport mechanism in compressed plastic crystals assisted by deep potential

摘要： 塑料晶体的独特性质突显了它们在固态制冷中的潜在应用。 然而，由于热导率低，热滞回现象限制了它们的实际应用。 在本研究中，使用深度神经网络势的分子动力学模拟研究了压缩应变对塑料晶体[(CH3)4N][FeCl4]热传输特性的影响。 发现沿[001]方向的9%应变使热导率提高了六倍。 通过振动态密度、频谱能量密度和均方位移分析了其潜在机制。 热导率的增强主要是由于0-1 THz范围内体积压缩引起的群速度增加和声子散射减少。 这些发现为塑料晶体在热管理系统的实际应用提供了理论见解。 显示英文摘要

摘要： The unique properties of plastic crystals highlight their potential for use in solid-state refrigeration. However, their practical applications are limited by thermal hysteresis due to low thermal conductivity. In this study, the effect of compressive strain on the thermal transport properties of plastic crystal [(CH3)4N][FeCl4] was investigated using molecular dynamic simulation with a deep neural network potential. It is found that a 9% strain along [001] direction enhances thermal conductivity sixfold. The underlying mechanisms are analyzed through vibrational density of states, spectral energy densities, and mean square displacements. The enhancement in thermal conductivity is primarily due to increased group velocity and reduced phonon scattering, driven by volume compression within the 0-1 THz. These findings offer theoretical insights for the practical application of plastic crystals in thermal management systems.