碳纳米管热传导的分子动力学模拟研究

采用改进的经验键序作用势描述碳原子间的相互作用,应用分子动力学方法和Green-Kubo函数计算了碳纳米管的热导率.在模拟中,使用了重叠计算的方法来计算热流相关函数,大大减少了模拟步数.计算结果表明,碳纳米管的热导率以原子间作用力相互做功所引起的热流形式为主;热导率的值随着直径的增加而减小;在室温下,热导率的值随着温度的增加而增加,达到室温后逐渐收敛于定值.计算的单壁碳纳米管热导率在1000W/mK至4000W/mK之间,计算结果与实验结果基本符合. 关键词： 分子动力学 碳纳米管 热导率     

FeCr合金辐照损伤中点缺陷的分子动力学研究

采用改进型EAM原子嵌入势,结合分子动力学方法,从原子尺度上研究FeCr合金在幅照损伤中产生的点缺陷,获得了各种构型点缺陷的结合能和形成能。模拟研究表明：FeCr合金中Cr与第一近邻空位结合能最低（约60meV）,自间隙挤塞子中〈111〉Fe-Cr具有最高的结合能,最稳定。     

点缺陷对单晶硅力学性能影响的分子动力学研究

本文采用分子动力学方法模拟了含有不同大小点缺陷的单晶硅在恒定应变率作用下的破坏过程,以及点缺陷对单晶硅屈服强度的影响,结果表明:点缺陷能显著减小单晶硅的屈服强度,且屈服强度的变化趋势和点缺陷的大小服从指数函数关系,经过分析发现是点缺陷诱发的应力集中效应降低了屈服强度.通过利用已有的四类强度理论进行校核,发现米塞斯强度理论最适合描述单晶硅的屈服强度,且单晶硅晶体的破坏过程可以由米塞斯应力的演化和聚集效应来说明.最后,在可视化分析破坏后的结构时,发现破坏过程产生的微结构沿着解理面分布,其微观构造类似于二维网格.本文研究结果为评估点缺陷对单晶硅屈服强度的影响机理提供了参考.     

碳纳米管和碳化硅纳米管热导率的分子动力学研究

采用Tersoff势测试和研究了反向非平衡分子动力学中的Müller-Plathe法和Jund法在一维纳米管热传导中的应用.在相同的模拟步数中,Müller-Plathe法可以得到很好的结果,热导率在交换频率大于50时对参数的选择并不敏感.然而,Jund法并不能得到良好的线性温度梯度,其热导率在一定程度上依赖于选择的热流大小.在此基础上,运用Müller-Plathe法进一步研究了碳纳米管和碳化硅纳米管的长度、直径和温度对热导率的影响.结果表明,无论是碳纳米管还是碳化硅纳米管,其长度、直径和温度对热导率的影响是一致的.只要长度增加,纳米管的热导率相应增大,但增长速率不断降低.直径对热导率的影响很大程度上还取决于温度,在高温时,直径对热导率几乎没有影响.除此之外,纳米管的热导率随着温度的增加总体上也是不断降低的,但峰值现象的出现还受纳米管长度的影响.     

硅晶体中点缺陷结合过程的分子动力学研究

采用分子动力学方法模拟研究了硅晶体中的空位和间隙原子的结合过程. 研究中采用了Stilliger-Weber三体经验势描述原子间的相互作用, 系统分别在低温300K和高温1400K进行弛豫. 计算中发现空位和间隙原子倾向于通过<111>方向结合，而<110>方向上存在着势垒. 通过势垒值的计算, 对Tang和Zawadzki势垒计算值的差异进行了解释. 关键词： 分子动力学 空位与间隙原子 扩散     

硅晶体热传导性能的分子动力学模拟

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。     

辐照损伤对钨晶格热导率影响的分子动力学研究

钨是最具应用前景的面向等离子体候选材料,但核聚变堆内强烈的辐照环境会使钨的近表面区域产生辐照损伤,进而影响其关键的导热性能.本文构建了包含辐照损伤相关缺陷的晶体钨模型,并采用非平衡分子动力学的方法定量研究了这些缺陷对钨导热性能的影响.结果表明,随中子辐射能量的增加,晶体内部留下的Frenkel缺陷数目增多进而导致钨的晶格热导率降低;间隙原子比空位更易于向晶界偏聚,且钨中的间隙钨原子与空位相比,使晶格热导率下降程度更大.纳米级氦气泡导致晶格热导率的显著降低,气孔率为2.1%时晶格热导率降至完美晶体的约25%.这些不同的缺陷造成不同程度的周围晶格扭曲,增加了声子散射几率,是导致晶格热导率下降的根源.     

交联对硅橡胶热导率影响的分子动力学模拟

硅橡胶具有绝缘、耐热等优势,在热界面材料中具有重要的应用.通过非平衡分子动力学方法计算了不同交联密度下的热导率.结果表明随着交联密度的变大,热导率逐渐升高. 80%的交联密度可以使热导率提高40%,这是由于交联形成的空间网状结构缩短了热量沿着原子链传递的长度,使热导率有较大的提升.在相同交联密度下,键位置对热导率影响较小,端部交联和中间交联时热导率没有显著差异.但是交联活性点的间隔增加有利于热导率提高.计算了不同交联密度下的声子态密度,分析交联结构的导热机理.     

基底对硅纳米线热导率影响的分子动力学模拟

采用非平衡态分子动力学模拟的方法研究了硅纳米线平放在基底上的轴向热导率,结果表明基底的存在降低了纳米线的热导率,且随着温度的升高,热导率逐渐降低.通过改变纳米线与基底之间的范德华作用力强度,研究了基底约束对硅纳米线热导率的影响,结果表明,随着作用力强度的增加,纳米线热导率逐渐减小.模拟结果还显示,基底维数的降低能够进一...     

温度对有机物传热影响的分子动力学模拟及微观机理研究

热导率是表征物质导热性能的一个重要物性参数.通过分子模拟从微观角度揭示有机物分子液体导热机理并计算热导率具有重要的理论意义和应用价值.通过非平衡态分子动力学模拟方法,分别模拟了庚烷、己醛、2-己酮和己醇在263～363 K的热传导过程并得到了热导率.4种有机物在263～363 K下热导率的计算值与实验值的相对平均偏差分别小于5.40%,5.46%,4.29%和7.80%,表明模拟结果与实验结果基本一致.热流分解和原子热路径的结果表明,对总热流有显著贡献的库仑相互作用项、范德华相互作用项和扭转角项都随着温度的升高而减小,这使得4种有机物的热导率随着温度的升高而降低.同时研究表明温度的升高增大了分子的原子振动,加速了分子运动,降低了模拟体系的质量密度.本文为温度对液体热传导影响提供了微观解释和理论依据.     

硅功能化石墨烯热导率的分子动力学模拟

采用Tersoff势函数与Lennard-Jones势函数,结合速度形式的Verlet算法和Fourier定律,对单层和两层硅功能化石墨烯沿长度方向的导热性能进行了正向非平衡态分子动力学模拟.通过模拟发现,硅原子的加入改变了石墨烯声子的模式、平均自由程和移动速度,使得单层硅功能化石墨烯模型的热导率随着硅原子数目的增加而急剧地减小.在300 K至1000 K温度变化范围内,单层硅功能化石墨烯的热导率呈下降趋势,具有明显的温度效应.对双层硅功能化石墨烯而言,少量的硅原子嵌入,起到了提高热导率的作用,但当硅原子数目达到一定数量后,材料的导热性能下降.     

Molecular dynamics studies on the thermal conductivity of single-walled carbon nanotubes

We have studied the thermal conductivity of single-walled carbon nanotubes (SWCNTs) using the NEMD method. The results indicate that the thermal conductivity values are not profoundly influenced by the specific simulation-technique used in the MD simulations. Some possible reasons, which could be responsible for the discrepancy on thermal conductivity values of SWCNTs in the literatures, are discussed.      

Molecular dynamics study for the thermal conductivity of diatomic liquid

The thermal conductivity of diatomic liquids was analyzed using a nonequilibrium molecular dynamics (NEMD) method. Five liquids, namely, O₂, CO, CS₂, Cl₂ and Br₂, were assumed. The two-center Lennard-Jones (2CLJ) model was used to express the intermolecular potential acting on liquid molecules. First, the equation of state of each liquid was obtained using MD simulation, and the critical temperature, density and pressure of each liquid were determined. Heat conduction of each liquid at various liquid states [metastable (ρ=1.9ρ_cr), saturated (ρ=2.1ρ_cr), and stable (ρ=2.3ρ_cr)] at T=0.7T_cr was simulated and the thermal conductivity was estimated. These values were compared with experimental results and it was confirmed that the simulated results were consistent with the experimental data within 10%. Obtained thermal conductivities at saturated state were reduced by the critical temperature, density and mass of molecules and these values were compared with each other. It was found that the reduced thermal conductivity increased with the increase in the molecular elongation. Detailed analysis of the molecular contribution to the thermal conductivity revealed that the contribution of the heat flux caused by energy transport and by translational energy transfer to the thermal conductivity is independent of the molecular elongation while the contribution of the heat flux caused by rotational energy transfer to the thermal conductivity increases with the increase in the molecular elongation. Moreover, by comparing the reduced thermal conductivity at various states, it was found that the increase of thermal conductivity with the increase in the density, or pressure, was caused by the increase of the contribution of energy transfer due to molecular interaction.     

分形结构纳米复合材料热导率的分子动力学模拟研究

提出了一基于Sierpinski分形结构的Si/Ge纳米复合材料结构,以调控纳米复合材料的热导率.采用非平衡分子动力学方法模拟研究了分形结构Si/Ge纳米复合材料的导热性能,给出了硅原子百分比、轴向长度以及截面尺寸对分形结构纳米复合材料热导率的影响规律,并与传统矩形结构进行了对比.研究结果表明,分形结构纳米复合材料增强了Si/Ge界面散射作用,使得热导率低于传统矩形结构,这为提高材料的热电效率提供了有效途径.Si原子百分比、截面尺寸、轴向长度皆对分形结构纳米复合材料热导率存在着重要影响.纳米复合材料热导率随着Si原子百分比的增加呈先减小后增加的趋势,随轴向长度的增加则呈单调增大趋势.     

Construction and mechanism analysis on nanoscale thermal cloak by in-situ annealing silicon carbide film

In recent years,there is a strong interest in thermal cloaking at the nanoscale,which has been achieved by using graphene and crystalline silicon films to build the nanoscale thermal cloak according to the classical macroscopic thermal cloak model.Silicon carbide,as a representative of the third-generation semiconductor material,has splendid properties,such as the high thermal conductivity and the high wear resistance.Therefore,in the present study,we build a nanoscale thermal cloak based on silicon carbide.The cloaking performance and the perturbation of the functional area to the external temperature filed are analyzed by the ratio of thermal cloaking and the response temperature,respectively.It is demonstrated that silicon carbide can also be used to build the nanoscale thermal cloak.Besides,we explore the influence of inner and outer radius on cloaking performance.Finally,the potential mechanism of the designed nanoscale thermal cloak is investigated by calculating and analyzing the phonon density of states(PDOS)and mode participation rate(MPR)within the structure.We find that the main reason for the decrease in the thermal conductivity of the functional area is phonon localization.This study extends the preparation method of nanoscale thermal cloaks and can provide a reference for the development of other nanoscale devices.     

Molecular dynamics simulations of point defects in plutonium grain boundaries

A modified analytic embedded atom method (MAEAM) potential is constructed for fcc updelta-Pu. Molecular dynamics (MD) simulations with the potential are performed to investigate the interactions between two symmetrical tilt grain boundaries (GBs) and point defects such as He atom, vacancy and self-interstitial atom (SIA) in Pu. The calculated results show that point defect formation energies are on average lower than those in the lattice but variations from site to site along the GBs are very remarkable. Both substitutional and interstitial He atoms are trapped at GBs. Interstitial He atom is more strongly bound at the GB core than the substitutional He atom. The binding energy of SIA at GB core is higher than those of He atom and vacancy. GB core can bind many He atoms and SIAs due mainly to the fact that it contains many vacancies. Compared with He atom and SIA, the vacancy far from GB core is difficult to diffuse into the core. The GBs can act as sinks and sources of He atoms and SIAs, which may be a reason for the swelling of Pu after a period of self-irradiation because of the higher concentration of vacancy in the bulk.     

Molecular dynamics simulation of decomposition and thermal conductivity of methane hydrate in porous media

The hydrate has characteristics of low thermal conductivity and temperature sensitivity. To further analysis the mechanism of thermal conductivity and provide method for the exploitation, transportation and utilization of hydrate, the effect of decomposition and thermal conductivity of methane hydrate in porous media has been studied by using the molecular dynamics simulation. In this study, the simulation is carried out under the condition of temperature 253.15 K-273.15 K and pressure 1 MPa. The results show that the thermal conductivity of methane hydrate increases with the increase of temperature and has a faster growth near freezing. With the addition of porous media, the thermal conductivity of the methane hydrate improves significantly. The methane hydrate-porous media system also has the characteristics of vitreous body.With the decrease of the pore size of the porous media, thermal conductivity of the system increases gradually at the same temperature. It can be ascertained that the porous media of different pore sizes have strengthened the role of the thermal conductivity of hydrates.     

Study of lattice thermal conductivity of alpha-zirconium by molecular dynamics simulation

The non-equilibrium molecular dynamics method is adapted to calculate the phonon thermal conductivity of alphazirconium. By exchanging velocities of atoms in different regions, the stable heat flux and the temperature gradient are established to calculate the thermal conductivity. The phonon thermal conductivities under different conditions, such as different heat exchange frequencies, different temperatures, different crystallographic orientations, and crossing grain boundary (GB), are studied in detail with considering the finite size effect. It turns out that the phonon thermal conductivity decreases with the increase of temperature, and displays anisotropies along different crystallographic orientations. The phonon thermal conductivity in [0001] direction (close-packed plane) is largest, while the values in other two directions of [2īī0] and [01ī0] are relatively close. In the region near GB, there is a sharp temperature drop, and the phonon thermal conductivity is about one-tenth of that of the single crystal at 550 K, suggesting that the GB may act as a thermal barrier in the crystal.