基于分子动力学的超晶格薄膜的导热系数影响因素分析  

Analysis of Factors Affecting the Thermal Conductivity of Superlattice Using the Molecular Dynamics Simulation Method

作　　者：胡瀚[1] 陈敏华[1] 陈云飞[1] 

机构地区：[1]东南大学机械工程学院,南京210096

出　　处：《传感技术学报》2006年第05A期1659-1662,共4页Chinese Journal of Sensors and Actuators

基　　金：国家重点基础研究发展计划资助(2006CB300404);国家自然科学基金资助(50275026;50475077;50505007;50506008);江苏省自然科学基金资助(BK2005063);教育部博士点基金资助(20050286019)

摘　　要：采用非平衡态分子动力学方法模拟了超晶格薄膜的热传导性能,分别计算了组成超晶格薄膜的两种材料的导热系数.从粒子质量、势阱深度、晶格常数的变化等方面讨论了其对薄膜两种材料的切向导热系数的影响.模拟结果表明:不同粒子质量的两种材料组成的超晶格薄膜中,二者的导热性能相互间影响并不大.而势阱深度的改变则两种材料的导热性能会相互产生影响,但在晶格不匹配时,超晶格薄膜的界面出现了应变,两者的导热系数均会产生较大的变化.同时还发现,薄膜的宽度不同时,大质量比的材料的导热系数趋于一致.The thermal conductivity of superlattice films was studied using an equilibrium molecular dynamics simulation method, and the thermal conductivity of two materials composing the superlattice was calculated respectively. The factors affecting the in-plane thermal conductivity of thin films discussed include the mass of particles, the well depth, and the lattice constant, etc. The simulation results show that the two different materials building up the superlattice have a little affection on the thermal property to each other. However, the change in the well depth of the two materials will affect one another the thermal conductivity greatly, and because of the lattice mismatch, the strain appears in the interfaces of the superlattice, thus rendering an obvious modification of the thermal conductivity of the two materials. It is also found that, the thermal conductivity of materials with big quality ratio reach a same convergence with different width of films.

关 键 词：导热系数 超晶格薄膜 非平衡态 分子动力学 

分 类 号：TN491[电子电信—微电子学与固体电子学]