Liang Zhi, Evans William J, Keblinski Pawel
Rensselaer Nanotechnology Center, Rensselaer Polytechnic Institute, Troy, New York 12180, USA.
Focus Center - New York, Rensselaer Polytechnic Institute, Troy, New York 12180, USA.
J Chem Phys. 2014 Jul 7;141(1):014706. doi: 10.1063/1.4885849.
Non-equilibrium molecular dynamics simulations are used to determine interfacial thermal resistance (Kapitza resistance) between a crystal and its melt for three materials including Ar, H2O, and C8H18 (octane). The simulation results show that the Kapitza resistance at a crystal-melt interface is very small and thus has a negligible effect on thermal transport across the crystal-melt interface. The underlying origins of this behavior are the very good vibrational property match between the two materials forming the interface and good interfacial bonding. The result also indicates that the commonly-used assumption that temperature profile is continuous at the crystal-melt interface is valid even in the case of very rapid crystal melting or growth.
非平衡分子动力学模拟用于确定包括氩气（Ar）、水（H₂O）和辛烷（C₈H₁₈）在内的三种材料的晶体与其熔体之间的界面热阻（卡皮查电阻）。模拟结果表明，晶体 - 熔体界面处的卡皮查电阻非常小，因此对跨晶体 - 熔体界面的热传输影响可忽略不计。这种行为的潜在根源是形成界面的两种材料之间非常好的振动特性匹配以及良好的界面结合。结果还表明，即使在晶体非常快速熔化或生长的情况下，常用的假设——晶体 - 熔体界面处温度分布是连续的——也是有效的。
