Molecular Dynamics Simulations of Thermal Properties of Solid Uranium Dioxide

Molecular dynamics simulations are performed with the recently developed empirical interaction potential by Morelon et al. Thermodynamics properties of solid UO2 that have been assessed include melt point, density, enthalpy, heat capacity, lattice parameter variation with temperature, mean-square-displacement and diffusion coefficients of oxygen ion. The results are compared with the data in literature and it is suggested that the rigid ionic potential provides perfect results below the superionic range. The data showing thermodynamics properties will become unacceptable when the temperature is higher than 2500 K. Compared with the previous empirical potentials, the empirical potential developed by Morelon et al. improves the agreement of these data with the recommend ones.     

基于中红外痕量甲烷检测的地震预警仪

随着地震断裂带气体观测技术的快速发展,为了对地震进行精确的预报,减少因地震给人民群众生命和财产带来的损失,根据甲烷气体的释放与地震前上地壳岩石的微裂隙有直接关系的这一微观变化,设计并研制中红外痕量甲烷气体检测仪。仪器采用激发波长为7.65 μm的量子级联激光器(QCL),结合双光路长度为76 m的多次反射herriott长光程气体吸收池,可以在4 s的采样时间内实现40 nmol·mol-1气体检测灵敏度。同时,采用半导体激光器频率调制直接光谱吸收技术,降低了该仪器噪声的主要来源1/f噪声,使气体检测下限达到5 nmol·mol-1 (40 s采用时间)。在野外实验中,利用可控震源车作为模拟地震源,将6个痕量甲烷检测仪以100 m为距离等间隔放置,对距震源中心不同距离下的地表面甲烷气体浓度进行动态测量。实验表明,该仪器可以监测地震前地下痕量甲烷气体的释放,为地震前兆预警提供新的途径。     

Molecular dynamics simulation of collective behaviour of Xe in UO2

This paper performs atomic simulations of the nucleation and growth of Xe bubble in UO2 at 1600 K.The bubble growth was simulated up to the bubble containing 50 Xe atoms.The Xe atoms were added directly to the bubble one by one,followed by a relaxation of the system for several picoseconds.The simulations estimated the bubble pressure and radius at different Xe concentrations.The results indicate that the bubble pressure drops with the increasing Xe/U and bubble size at low Xe concentration,while the pressure will increase with the Xe/U ratio at high Xe concentration.The swelling of the system associated with the bubble growth was also obtained.Finally,the recovery of the damaged structure was investigated.     

Swelling of K+, Na+ and Ca2+-montmorillonites and hydration of interlayer cations: a molecular dynamics simulation

This paper performs molecular dynamics simulations to investigate the role of the monovalent cations K, Na and the divalent cation Ca on the stability and swelling of montmorillonite. The recently developed CLAYFF force field is used to predict the basal spacing as a function of the water content in the interlayer. The simulations reproduced the swelling pattern of these montmorillonites, suggesting a mechanism of their hydration different (K+ 相似文献   

UO2声子密度的分子动力学模拟

对UO₂在300～3000 K的分子动力学模拟结果的讨论,计算得到了体系的晶格参数均方位移和UO₂中铀和氧的速度自相关函数得到的声子密度．在模拟计算中,采用了两种原子相互作用势,其中由Basak势计算优化的晶格参数与报道的实验数据符合的非常好;两种势函数得到的均方位移和Bredig态都比较好．最后,讨论了UO₂的声子密度,随着温度的逐渐升高,声子密度的强度是逐渐增大的,并且,振动曲线是随着温度的增加逐渐向低频部分平移并变得逐渐平稳;氧原子的     

Fe3Al金属间化合物硫化腐蚀中晶粒变化及晶界扩散研究

本文采用真空熔炼法制备了Fe3Al金属间化合物,借助SEM,XRD,EDX等手段研究了Fe3Al在O-S混合气氛下800-1000℃的高温腐蚀行为及其中的晶相变化、晶界扩散过程,并从热力学和动力学方面对其腐蚀机理进行了分析.结果表明:Fe3Al合金在600-900℃范围内,具有较好的抗高温腐蚀性能.当温度超过1000℃或长时间腐蚀时,腐蚀速度迅速增加.     

First-principles calculations of structure and elasticity of hydrous fayalite under high pressure

The structures,elasticities,sound velocities,and electronic properties of anhydrous and hydrous fayalite(Fe_2SiO_4and Fe_(1.75)H_(0.5)SiO_4)under high pressure have been investigated by means of the density functional theory within the generalized gradient approximation(GGA)with the on-site Coulomb energy being taken into account(GGA+U).The optimized results show that H atoms prefer to substitute Fe atoms in the Fe1 site.Compared with the anhydrous fayalite Fe_2SiO_4,the mass density,elastic moduli,and sound velocities of Fe_(1.75)H_(0.5)SiO_4 slightly decrease.According to our data,adding 2.3 wt%water into fayalite leads to reductions of compressional and shear wave velocities(VPand VS)by3.4%–7.5%and 0.3%–3.4%at pressures from 0 GPa to 25 GPa,respectively,which are basically in agreement with the2%–5%reductions of sound velocity obtained by the experimental measurement in the low velocity zones(LVZ).Based on the electronic structure,the valence and conduction bands are slightly broader for hydrous fayalite.However,hydrous fayalite keeps the insulation characteristics under the pressures up to 30 GPa,which indicates that hydration has little effect on its electronic structure.     

硅氧铝陶瓷纤维含量对半金属摩擦材料摩擦磨损性能的影响

采用冷压成型及热压固化工艺制备钢纤维/硅氧铝陶瓷纤维混杂增强酚醛树脂半金属摩擦材料,在DMS-150型定速摩擦磨损试验机上研究了不同硅氧铝陶瓷纤维含量对材料的摩擦热衰退性能、恢复性能以及磨损性能的影响,借助扫描电子显微镜观察磨损表面形貌并分析其磨损机制.结果表明,添加质量分数5%以上硅氧铝陶瓷纤维,能够使摩擦材料的抗热衰退性能得到显著改善,但恢复性能有所下降,磨损率稍有升高,磨损机制由粘着磨损转变为粘着磨损与磨粒磨损的复合形式.