碳化硅中点缺陷对热传导性能影响的分子动力学研究

碳化硅(SiC)由于性能优异,已广泛应用于核技术领域.在辐照环境下,载能入射粒子可使材料中的原子偏离晶体格点位置,进而产生过饱和的空位、间隙原子、错位原子等点缺陷,这些缺陷将改变材料的热物性能,劣化材料的服役性能.因此,本文利用平衡分子动力学方法(Green-Kubo方法)采用Tersoff型势函数研究了点缺陷对立方碳化硅(β-SiC或3C-SiC)热传导性能的影响规律.研究过程中考虑的点缺陷包括:Si间隙原子(Si_Ⅰ)、Si空位(Si_Ⅴ)、Si错位原子(Si_C)、C间隙原子(C_Ⅰ)、C空位(C_Ⅴ)和C错位原子(C_Si).研究结果表明,热导率(λ)随点缺陷浓度(c)的增加而减小.在研究的点缺陷浓度范围(点缺陷与格点的比例范围为0.2%—1.6%),额外热阻率(Δ_R-R_defect-R_perfect,R=1/λ,R_defect为含缺陷材料的热阻率,R_perfec...     

Molecular dynamics study of thermal stress and heat propagation in tungsten under thermal shock

Using molecular dynamics （MD） simulation, we study the thermal shock behavior of tungsten （W）, which has been used for the plasma facing material （PFM） of tokamaks. The thermo-elastic stress wave, corresponding to the collective displacement of atoms, is analyzed with the Lagrangian atomic stress method, of which the reliability is also analyzed. The stress wave velocity corresponds to the speed of sound in the material, which is not dependent on the thermal shock energy. The peak pressure of a normal stress wave increases with the increase of thermal shock energy. We analyze the temperature evolution of the thermal shock region according to the Fourier transformation. It can be seen that the “obvious” velocity of heat propagation is less than the velocity of the stress wave; further, that the thermo-elastic stress wave may contribute little to the transport of kinetic energy. The heat propagation can be described properly by the heat conduction equation. These results may be useful for understanding the process of the thermal shock of tungsten.     

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.     

Diffusion behavior of hydrogen isotopes in tungsten revisited by molecular dynamics simulations

Molecular dynamics simulations were performed to study the diffusion behavior of hydrogen isotopes in single-crystal tungsten in the temperature range of 300–2000 K. The simulations show that the diffusion coefficient of H isotopes exhibits non-Arrhenius behavior, though this deviation from Arrhenius behavior is slight. Many-body and anharmonic effects of the potential surface may induce slight isotope-dependence by the activation energy; however, the dependence of the pre-factor of the diffusion coefficient on the isotope mass is diminished. The simulation results for H-atom migration near W surfaces suggest that no trap mutations occur for H atoms diffusing near either W{100} or W{111} surfaces, in contrast to the findings for He diffusion near W surfaces. Based on the H behavior obtained by our MD simulations, the time evolution of the concentration distribution of interstitial H atoms in a semi-infinite W single crystal irradiated by energetic H projectiles was calculated. The effect of H concentration on H diffusion is discussed, and the applicability of the diffusion coefficients obtained for dilute H in W is assessed.     

锆铌合金的特殊准随机结构模型的分子动力学研究

锆合金(如:锆铌(Zr-Nb)合金)的辐照损伤问题是裂变堆结构材料和燃料棒包壳材料设计的关键,而深入理解辐照损伤的物理机制,往往需借助于原子尺度的计算模拟,如:分子动力学和第一性原理等.针对随机置换固溶体合金的模拟,首先需构建能反映合金元素随机分布特征的大尺寸超胞,然而第一性原理计算量大,不宜使用过大(如≥200原子)超胞.通常第一性原理计算使用的是特殊准随机(SQS)超胞,SQS超胞可部分反映合金元素的随机分布特性,但对于特定组分只对应一种构型,这种模型是否能反映真实随机置换固溶体中多种局域构型的统计平均还有待进一步研究验证.分子动力学可在更大的尺度上进行计算模拟,能够通过随机取代(RSS)模型研究更多的合金构型,因此,本文基于RSS超胞模型及SQS扩展超胞模型,运用分子动力学方法对Zr-Nb合金进行了研究.首先通过构型误差分析确定了能真实反映固溶体合金性能统计性的RSS超胞的临界尺寸;然后计算比较了Zr-Nb合金SQS扩展超胞和一系列RSS超胞的晶格常数、形成能和能量—体积关系.研究表明,利用SQS超胞模拟得到的固溶体的晶格常数、形成能和能量体积曲线与一系列RSS超胞的对应统计值接近,因而SQS超胞可用于研究随机置换固溶体合金.     

Diffusion behavior of helium in titanium and the effect of grain boundaries revealed by molecular dynamics simulation

The microstructures of titanium(Ti), an attractive tritium(T) storage material, will affect the evolution process of the retained helium(He). Understanding the diffusion behavior of He at the atomic scale is crucial for the mechanism of material degradation. The novel diffusion behavior of He has been reported by molecular dynamics(MD) simulation for the bulk hcp-Ti system and the system with grain boundary(GB). It is observed that the diffusion of He in the bulk hcp-Ti is significantly anisotropic(the diffusion coefficient of the [0001] direction is higher than that of the basal plane),as represented by the different migration energies. Different from convention, the GB accelerates the diffusion of He in one direction but not in the other. It is observed that a twin boundary(TB) can serve as an effective trapped region for He.The TB accelerates diffusion of He in the direction perpendicular to the twinning direction(TD), while it decelerates the diffusion in the TD. This finding is attributable to the change of diffusion path caused by the distortion of the local favorable site for He and the change of its number in the TB region.