铝纳米颗粒的热物性及相变行为的分子动力学模拟

Molecular dynamics simulation of the thermophysical properties and phase change behaviors of aluminum nanoparticles

采用分子动力学方法模拟了纳米金属铝在粒径为0.8—3.2 nm时的熔点、密度和声子热导率的变化,研究了粒径为1.6 nm的铝纳米颗粒的密度、比热和声子热导率随温度的变化.采用原子嵌入势较好地模拟了纳米金属铝的热物性及相变行为,根据能量-温度曲线和比热容-温度曲线对铝纳米颗粒的相变温度进行了研究,并利用表面能理论、尺寸效应理论对铝纳米颗粒熔点的变化进行了分析.随着纳米粒径的不断增大,铝纳米颗粒的熔点呈递增状态,当粒径在2.2—3.2 nm时,熔点的增幅减缓,但仍处于递增趋势.随着纳米粒径的增大,铝纳米颗粒的密度呈单调递减,热导率则呈线性单调递增,且热导率的变化情况符合声子理论.随着温度的升高,粒径为1.6 nm的铝纳米颗粒的密度、热导率均减小.该模拟从微观原子角度对纳米材料的热物性进行了研究,对设计基于铝纳米颗粒的相变材料具有指导意义.

With the development of energy storage technology, phase change materials which can be used to store thermal energy have received much attention in recent years. The nano-metallic materials are universally used as phase change materials due to their many desirable thermophysical properties. In this paper, the molecular dynamics simulation method is adopted to simulate the variations of melting point, density and phonon thermal conductivity of the nano aluminum with grain size ranging from 0.8 nm to 3.2 nm. The variations of density, specific heat capacity and phonon thermal conductivity with temperature of aluminum nanoparticles at a grain size of 1.6 nm are also studied. By using the embedded-atom potential, the thermophysical properties and phase change behaviors of aluminum nanoparticles are stimulated. The phase transition temperature of aluminum nanoparticles is studied based on the energy-temperature curve and the specific heat capacity-temperature curve. The surface energy theory and the size effect theory are applied to the analysis of the variation of the melting point of the aluminum nanoparticles, and the results show that the melting point increases as grain size augments, and it increases slowly when its grain size is between 2.2 nm and 3.2 nm but still holds the trend of increase. In order to obtain accurate thermal conductivity, the Green-Kubo method is adopted to calculate the phonon thermal conductivity of aluminum nanoparticle. As the grain size of aluminum nanoparticles increases, its density monotonically decreases, and the thermal conductivity monotonically increases linearly, which is in line with the theory of phonon. Similarly, with the increase of temperature, the density and thermal conductivity of aluminum nanoparticles of 1.6 nm in grain size both decrease. Moreover, the density of aluminum nanoparticle is generally lower than that of its bulk material. The study also shows that the heat transfer manner of aluminum nanoparticle is based on ballistic=diffusive heat conduction instead of the traditional diffusive heat conduction when it is in a nanoscale. The simulation studies the thermophysical properties of nanoparticles from the atomic perspective, and is of significance for guiding the design of the phase change materials based on the aluminum nanoparticles for thermal energy storage.