人造岩石固化体的研究现状

对人造岩石固化体的组成、制备、固化原理及特性等做了全面综述,详细介绍了几种典型的人造岩石固化基材(钙钛锆石,富烧绿石,含Na2Al2Ti6O6型黑钛铁钠矿和富碱硬锰矿)的特性和研究现状;介绍了国内外对人造岩石固化体的最新研究进展,为相关研究工作提供了参考依据.

燃料包壳铬涂层中氧和氢扩散行为研究

在压水反应堆中,锆合金包壳与水发生腐蚀化学反应,会对包壳的机械性能产生不利影响,从而限制燃料元件的使用寿期。为了减缓包壳氧化速率,防止氢气燃爆风险的发生,人们提出了事故容错燃料的概念设计。金属铬具有优异的抗腐蚀氧化性能,作为包壳涂层已备受核电领域的广泛关注。目前,铬涂层耐高温腐蚀氧化行为微观机理研究尚不清楚,亟须开展相关研究。本文采用第一性原理方法从电子尺度探索了铬晶体中氧和氢的扩散机理。研究表明,氧的最稳定占位是八面体间隙,氢更倾向于占据四面体间隙。氢的溶解度远低于氧的溶解度。氧在间隙的溶解能为负值,表明氧与近邻铬之间存在较强的相互吸引。进一步采用弹性带方法计算氧和氢的反应扩散路径和迁移能垒。氧沿着四面体间隙至八面体间隙的反应路径扩散,迁移能垒为0.18 eV,而氢更容易沿着四面体间隙至第一近邻的四面体间隙的反应路径扩散,迁移能垒为0.79 eV。同时,氧沿着四面体间隙至第一近邻八面体间隙的反应路径扩散,迁移能垒为0.65 eV。这表明氧倾向于沿着四面体间隙至八面体间隙的反应路径扩散。氢在铬中的迁移能垒为0.17 eV。进一步结合阿伦尼乌斯扩散方程,拟合出温度与扩散系数的变化关系,为涂层高温腐蚀性能实验研究提供理论支持。

Cluster size and substrate temperature affecting thin film formation during copper cluster deposition on a Si(001) surface

The soft deposition of Cu clusters on a Si （001） surface was studied by molecular dynamics simulations. The embedded atom method, the Stillinger-Weber and the Lennar-Jones potentials were used to describe the interactions between the cluster atoms, between the substrate atoms, and between the cluster and the substrate atoms, respectively. The Cu13, Cu55, and Cu147 clusters were investigated at different substrate temperatures. We found that the substrate temperature had a significant effect on the Cn147 cluster. For smaller Cu13 and Cu55 clusters, the substrate temperature in the range of study appeared to have little effect on the mean center-of-mass height. The clusters showed better degrees of epitaxy at 800 K. With the same substrate temperature, the Cu55 cluster demonstrated the highest degree of epitaxy, followed by Cu147 and then Cu13 clusters. In addition, the Cu55 cluster showed the lowest mean center-of-mass height. These results suggested that the Cu55 cluster is a better choice for the thin-film formation among the clusters considered. Our studies may provide insight into the formation of desired Cu thin films on a Si substrate.

Isomers of the Cu_5 cluster:a density function theory study

In this work, a systematic study of some possible isomer structures of the Cu5 cluster obtained from density functional theory methods is presented. The polarisation and pseudopotential basis sets are employed in the calculations. The results show that the binding energies, frequencies, coordination numbers and average bond lengths are in reasonable agreement with reported experimental data. Moreover, four isomers of the Cu5 cluster are obtained according to calculations, in which the most stable configuration is the planar structure. Meanwhile, two three-dimensional structures of the Cu5 cluster are obtained in this work, which might be valuable for further theoretical and experimental studies. In addition, our study proves the possibility of the isomer structures of the Cu5 cluster.

Effect of grain boundary structures on the behavior of He defects in Ni:An atomistic study

We investigated the effect of grain boundary structures on the trapping strength of HeN（N is the number of helium atoms） defects in the grain boundaries of nickel. The results suggest that the binding energy of an interstitial helium atom to the grain boundary plane is the strongest among all sites around the plane. The He_N defect is much more stable in nickel bulk than in the grain boundary plane. Besides, the binding energy of an interstitial helium atom to a vacancy is stronger than that to a grain boundary plane. The binding strength between the grain boundary and the HeN defect increases with the defect size. Moreover, the binding strength of the HeN defect to the Σ3（112）[110] grain boundary becomes much weaker than that to other grain boundaries as the defect size increases.

Helium nano-bubble bursting near the nickel surface

We have investigated the expansion and bursting of a helium nano-bubble near the surface of a nickel matrix using a molecular dynamics simulation. The helium atoms erupt from the bubble in an instantaneous and volcano-like process,which leads to surface deformation consisting of cavity formation on the surface, along with modification and atomic rearrangement at the periphery of the cavity. During the kinetic releasing process, the channel may undergo the ＂open＂ and＂close＂ states more than once due to the variation of the stress inside the nano-bubble. The ratio between the number of helium atoms and one of vacancies can directly reflect the releasing rate under different temperatures and crystallographic orientation conditions, respectively. Moreover, a special relationship between the stress and He-to-vacancy ratio is also determined. This model is tested to compare with the experimental result from Hastelloy N alloys implanted by helium ions and satisfactory agreement is obtained.

Atomistic Simulations of the Effect of Helium on the Dissociation of Screw Dislocations in Nickel

The interactions of He with dissociated screw dislocations in face-centered-cubic （fcc） Ni are investigated by using molecular dynamics simulations based on an embedded-atom method model. The binding and formation energies of interstitial He in and near Shockley partial cores are calculated. The results show that interstitial He atoms at tetrahedral sites in the perfect fee lattice and atoms occupying sites one plane above or below one of the two Shockley partial cores exhibit the strongest binding energy. The attractive or repulsive nature of the interaction between interstitial He and the screw dislocation depends on the relative position of He to these strong binding sites. In addition, the effect of He on the dissociation of screw dislocations are investigated. It is found that Fie atoms homogeneously distributed in the glide plane can reduce the stacking fault width.

微量氧环境下热处理温度对Zr-1%Nb合金力学性能的影响

采用扫描电镜、X射线衍射仪及万能试验机等研究了微量氧环境下400、800和1200℃不同温度保温300 s对Zr-1%Nb合金力学性能的影响。结果表明:与未热处理的合金相比,400℃热处理后Zr-1%Nb合金的力学性能未发生明显变化;800℃热处理后,合金的塑性降低,压缩时外表面产生大量微裂纹;1200℃热处理后,压缩时合金出现了脆性断裂。热处理后合金样品的表面发生了氧化,氧化产物主要为ZrO2相。随着热处理温度的升高,Zr-1%Nb合金的氧化程度逐步加深,并且1200℃热处理后试样氧化层的厚度显著增加,内部出现大量裂纹。

Co^+离子注入单晶TiO_2铁磁性来源与微结构研究

在室温下,将能量为80keV,注量分别为1×1016和1×1017ions/cm2的Co+离子注入到10mm×10mm×0.5mm的单晶TiO2样品。在氮气保护下,Co+离子注量为1×1017ions/cm2时样品在温度为900℃的条件下退火30min。利用超导量子干涉仪(SQUID)测量样品磁性,并应用X射线衍射(XRD)和扩展边X射线吸收精细结构谱(EXAFS)研究Co+离子注入后样品的微观结构。样品磁性测量结果表明:Co+离子注入后的样品具有室温铁磁性,并且其饱和磁化强度的大小与Co+离子注量及样品是否经退火处理有关。EXAFS研究表明:Co元素在Co+离子注量为1×1017ions/cm2的样品中主要以团簇形式存在;样品经退火处理后,Co团簇消失,并发现Co部分替代TiO2单晶中的Ti。Co+离子注入后,在样品中形成Co团簇与否受离子注量的影响。阐述了样品微观结构与铁磁性来源之间的关系。