【摘要】 基于硅色散关系的实验值,给出硅晶体导热系数的经典分子动力学模拟所必需的温度、导热系数的量子化修正曲线。应用平衡态分子动力学算法模拟了硅晶体在 300～700 K温度区间内的导热系数,模拟结果表明,理想硅晶体的导热系数比自然硅高60％～75％,但随着温度的下降,模拟结果的准确性下降。更多还原

【Abstract】 The temperature-dependent thermal conductivity of silicon crystal is calculated usingequilibrium molecular-dynamics simulation in the temperature range 300～700 K. Quantum correc-tions are introduced in the simulation process to modify the simulation temperature and the thermalconductivity. The results show that the thermal conductivity of silicon crystal is about 60～75 per-cent higher than that of natural silicon, and the precision of the simulation results decreases with thedecrease of temperature.更多还原