Investigation of uranium dioxide distribution dissolved in silicate compositions using solid state nuclear track detectors

The method of solid state nuclear track detectors (SSNTD) has been used for the determination of uranium dioxide distribution in silicate compositions. The method of -radiography based on registration of - particles at the contact of SSNTD CR-39 with the specimen has been used here. An initial uranium dioxide applied for studying the dissolving process used as the standard. The results of the measurements of distribution of uranium dioxide concentration obtained with the help of this technique have been used for the estimation of diffusion and solubility of UO₂ in silicate melts.     

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     

Effects of precursors on nucleation in atomic layer deposition of HfO2

Atomic layer deposition of hafnium dioxide (HfO₂) on silicon substrates was studied. It was revealed that due to low adsorption probability of HfCl₄ on silicon substrates at higher temperatures (450–600 °C) the growth was non-uniform and markedly hindered in the initial stage of the HfCl₄–H₂O process. In the HfI₄–H₂O and HfI₄–O₂ processes, uniform growth with acceptable rate was obtained from the beginning of deposition. As a result, the HfI₄–H₂O and HfI₄–O₂ processes allowed deposition of smoother, more homogeneous and denser films than the HfCl₄–H₂O process did. The crystal structure developed, however, faster at the beginning of the HfCl₄–H₂O process.     

外加磁场下铁的形核机理

本文采用直接冷却和两相模拟两种分子动力学方法,研究了外加磁场液态铁凝固过程的影响并将结果与无外加磁场的计算结果进行对比. 外加磁场对凝固过程的影响主要体现在临界温度、能量和径向分布函数. 计算结果表明,铁液的凝固相变过程主要是发生在1500∽1600 K的温度范围;在外加磁场作用下,液态铁的凝固点有明显减小的趋势. 通过对扩散系数和粘度的进一步分析,在外加磁场的存在下,体系的扩散系数增大而粘度减小,研究显示外磁场驱动的铁液原子涨落较强导致凝固点的降低.     

Determination of uranium contents in rock samples from Kakul phosphate deposit, Abbotabad (Pakistan), using fission-track technique

Some times high uranium contents are present in the phosphate rocks used for the manufacturing of fertilizer. In view of the harmful effects on human health due to the processing and use of such fertilizers in agriculture, it is important to analyse phosphate rocks for uranium content determination. Ten representative rock samples from Kakul phosphate deposit exposed near Abbotabad, Pakistan which are used for the manufacturing of fertilizers were studied for uranium content determination with the help of fission track and neutron activation analysis techniques. Each sample was split into three parts. The first and second parts (solid slabs and pellets) were subjected to fission track analysis, while the third part was analysed using neutron activation analysis technique for comparison. On the average a uranium content of 37 ppm was found in the phosphate rocks. The results of uranium content determinations with the help of fission track and neutron activation analysis techniques show a remarked resemblance up to ±0.1%. This indicates that the fission track analysis technique of uranium content determination is a reliable method inspite of its simplicity. The uranium content in the Kakul deposits is within the permissible limit allowed for the mining and processing of the phosphate rocks for the manufacturing of fertilizers.     

Dislocation nucleation from symmetric tilt grain boundaries in body-centered cubic vanadium

We perform molecular dynamics (MD) simulations with two interatomic potentials to study dislocation nucleation from six symmetric tilt grain boundaries (GB) using bicrystal models in body-centered cubic vanadium. The influences of the misorientation angle are explored in the context of activated slip systems, critical resolved shear stress (CRSS), and GB energy. It is found that for four GBs, the activated slip systems are not those with the highest Schmid factor, i.e., the Schmid law breaks down. For all misorientation angles, the bicrystal is associated with a lower CRSS than their single crystalline counterparts. Moreover, the GB energy decreases in compressive loading at the yield point with respect to the undeformed configuration, in contrast to tensile loading.     

Molecular Dynamics Investigation of Differences in Melting Behaviors of Cu57 and Cu58 Clusters

应用基于嵌入原子方法的分子动力学计算研究了Cu57和Cu58团簇在升温过程中变为熔体的结构演化过程．两个团簇在熔化时表现出不同的结构变化行为,进而影响到它们能量变化的差异．在升温时,团簇不同区域的原子局域结构变化由原子密度分布函数确定．模拟表明,即使对于这两个仅相差一个原子的小尺寸团簇,结构变化也敏感于团簇的尺寸．     

异质原子对液体气泡成核影响的分子动力学模拟

采用分子动力学方法模拟了池沸腾中液体层加入异质原子对气泡成核的影响.分析了异质原子能量参数对液体起始气泡成核时间和温度的影响及其机理.结果表明,当异质原子能量参数小于液氩能量参数时,液体起始气泡成核时间缩短,起始温度降低.当异质原子剂能量参数大于液氩能量参数时,液体起始气泡成核时间增加,起始温度升高.异质原子在壁面上的吸附及在液体中的扩散行为影响固液界面性质,较大能量参数的异质原子扩散系数较小,更多能量参数较大的原子吸附在固体表面上使得壁面势能壁垒增加,导致沸腾时间延迟,液体需要吸收更多的热量克服势能壁垒,进而提高沸腾起始温度.能量参数较小的异质原子扩散系数较大,异质原子更容易分散到液体中,使得壁面附近液体层势能减小,液体层更容易气泡成核行为.     

Harnessing atomistic simulations to quantify activation parameters for dislocation nucleation from a grain boundary in Nickel

We perform atomistic simulations and nudged elastic band calculations to quantify activation energy barriers for dislocation nucleation from ∑3 grain boundary containing a pre-existing void in Ni. By changing the void size, we offer a phenomenological relationship between the activation free energy at zero stress and boundary porosity. Simulations at different temperatures are also conducted to gain some insights into the inherent intricacies of activation energy landscape. It is envisioned that the approach can be pushed forward to guide the flow rules of physics based crystal plasticity models at higher length scales that account for grain boundary effects.     

Molecular dynamics study of nanoparticle evolution in a background gas under laser ablation conditions

Long-time evolution of nanoparticles produced by short laser interactions is investigated for different materials. To better understand the mechanisms of the nanoparticle formation at a microscopic level, we use molecular dynamics (MD) simulations to analyse the evolution of a cluster in the presence of a background gas with different parameters (density and temperature). In particular, we compare the simulation results obtained for materials with different interaction potentials (Morse, Lennard-Jones, and Embedded Atom Model). Attention is focused on the evaporation and condensation processes of a cluster with different size and initial temperature. As a result of the MD calculations, we determinate the influence of both cluster properties and background gas parameters on the nanoparticle evolution. The role of the interaction potential is discussed based on the results of the simulations.     

Kinetic details of crystallization in supercooled liquid Pb during the isothermal relaxation

The kinetic details of crystallization in supercooled liquid Pb during the isothermal relaxation process have been investigated by molecular dynamics simulations, and the microstructure evolution analyzed by the cluster-type index method (CTIM) and the tracing method. It has been found that, the dynamic features are consistently correlated with the microstructure evolution and the crystallization characteristics in the mean square displacement (MSD) and the non-Gaussian parameter (NGP): the β relaxation regime corresponds to the minor structural rearrangement because of the “cage effect”, and the atoms attempt to escape from the “cages”; the α relaxation regime is related to a more diffusive movement of atoms, and the appearance of the second plateau in MSD and the non-zero plateau in NGP corresponds to the completion of crystallization. In addition, three distinct stages of nucleation, growth of nuclei and coarsening of crystallites in the crystallization process have been clearly revealed.     

Molecular dynamics computation of clusters in liquid Fe–Al alloy

By means of constant pressure molecular dynamics (MD) simulation technique, a series of simulations of the Fe₅₀Al₅₀ alloy have been carried out. The atoms interact via semi-empirical n-body noncentral potential. The pair correlation functions and the pair analysis technique is applied to reveal the cluster evolution in the process of quick solidification. By using the bond orientation order parameters, we have measured both local and extended orientation symmetries for computer-generated models of dense liquid and glass. A lot of polyhedra in liquid system, for example, icosahedra, are also obtained. In order to test the reliance of the computation results, corresponding X-ray diffraction experiments have been performed on the material.     

非晶态金属Al中微团簇多面体结构及其演变规律的模拟研究

对50 000个金属Al原子从液态急冷形成非晶态结构的过程进行了分子动力学模拟研究.采用原子键型和原子团簇类型指数法,发现在其微观结构的转变过程中,与不断增加的1551键型密切相关的二十面体及其缺陷结构的形成起了非常突出的作用.通过各种键型原子团簇的计算,获得团簇多面体结构的分布数据.在可视化的显示下,得到一幅十分清晰的关于团簇多面体结构的特征及其演变的图景.建立了一种简单而有效的团簇多面体结构研究方法.同时也对模拟计算结果的微观机理给出了相应的讨论,这对于深入理解非晶态结构的形成机制及其微观过程,将有重     

Electrochemical conversion of carbon dioxide in a solid oxide electrolysis cell

Carbon dioxide is one of the greatest concerns worldwide, since it is not only a major greenhouse gas but also expected to be an important, sustainable resource for fuels and chemicals. The electrochemical conversion of carbon dioxide, based on solid electrolyte membrane reactors, has the promise to overcome the limitations of the conventional catalytic reactors such as the limited conversion and kinetics, relatively low selectivity and high energy consumption. In this review, electrocatalysts and solid oxide electrolytes, both proton and oxide ion conductors as core materials in an electrochemical ceramic membrane reactor have been reviewed and particular emphasis is placed on their application to synthesize carbon monoxide and hydrogen.     

高压对快凝Pd_(82)Si_(18)合金团簇结构及其遗传的影响

采用分子动力学方法,对高压条件下液态Pd_(82)Si_(18)合金快凝过程进行了模拟研究,并采用双体分布函数、Honeycutt-Andersen键对指数、原子团类型指数等方法表征和分析了快凝合金的微结构特征.结果发现:随着压力增加,玻璃合金中低配位数(Z≤11)的Kasper团簇数目显著减少,而高配位数(Z≥12)的Kasper团簇及其变形结构的数目大幅增加,当压力超过10 GPa玻璃合金中的(11 2/1441 8/1551 1/1661)团簇取代了(10 2/1441 8/1551)团簇的主导地位.提高压力能显著增加玻璃合金中高配位数(Z≥12) Kasper团簇铰链的中程序(MRO)数目,但低配位数(Z≤11) Kasper团簇仍主要形成共享顶点原子的扩展团簇.遗传跟踪分析发现,压力能够显著提高Kasper团簇的阶段遗传分数和遗传起始温度,增强了快凝Pd_(82)Si_(18)合金的玻璃形成能力.     

Phase transformations in highly excited clusters

In this communication we analyze the behavior of excited drops that undergo fragmentation. We focus our attention on two scenarios: in the first one the system is free to expand, while in the second one it is confined inside a spherical volume. It is shown that the caloric curve of free expanding systems does not display a vapor branch. In the case of constrained ones, they behave as undergoing a first order phase transition at low densities while as a second order one at high densities. The transition from liquid-like to vapor-like behavior is signaled both by the caloric curves and thermal response functions.     

二氧化碳在柔性ZIF-8笼中平均停留时间的分子动力学模拟

采用巨正则蒙特卡洛和分子动力学模拟方法研究了二氧化碳分子在柔性ZIF-8材料中吸附位点和扩散机理. 通过构建合理的时间相关函数,得出了二氧化碳分子在柔性ZIF-8笼中的平均停留时间. 结果表明,二氧化碳分子待在同一个笼中的停留时间可达到几十个皮秒. 并且发现平均停留时间几乎随着压力(或负载量)的增加而线性增加.