温度对bcc铁中He行为影响的模拟研究

温度对bcc铁中的He行为有重要的影响,基于bcc晶格的晶格动力学蒙特卡罗（Lattice Kinetic Monte Carlo,LKMC）方法,模拟研究了298—1298 K范围内温度对bcc铁中He行为的影响.结果表明：温度对bcc铁中He行为的影响可以分为4个阶段：（1）298—598 K,（2）598—798 K,（3）798—998 K,（4）998—1298 K.第一阶段随着温度的增加,晶粒内He原子浓度略有降低,但He泡中平均He原子个数迅速增加;第二阶段随着温度的增加,晶粒内的He原子浓度迅速降低,但He泡中平均He原子个数几乎不变;第三阶段随着温度的增加,晶粒内的He原子浓度和He泡中平均He原子个数均迅速减少;第四阶段随着温度的增加,晶粒内He原子浓度以及He泡中平均He原子个数均有所增加,到1298 K时,晶粒内He原子浓度与室温时相近,几乎没有He原子从铁晶粒内逃逸出.模拟结果与文献正电子湮灭实验结果有很好的吻合. 关键词： bcc铁 He 晶格动力学蒙特卡罗 温度     

金属表面下氦泡融合与释放研究

采用分子动力学方法研究了钛金属表面下不同深度处氦泡的行为,分析了氦泡融合与释放的竞争,对比了不同深度处氦泡的释放对金属的影响.结果表明:在接近金属表面处,氦泡很难通过融合无限长大,当达到临界尺寸后,氦泡将会释放而不再与邻近的氦泡发生融合;植入深度对氦泡的融合有一定的影响,深度越大,越有利于形成具有较高氦密度的大氦泡;较深处氦泡的释放会在金属表面形成较大的突起和表面针孔.实验中观察到的不同尺寸的表面孔,其部分原因来自于金属表面下不同深度处氦泡的释放.     

金属Ti中He泡引起的缺陷行为

对金属Ti中He泡的长大行为进行分子动力学模拟，研究He泡周围的缺陷行为及其压力变化，分析He泡的生长机制。     

金属表面下氦泡融合与释放研究

采用分子动力学方法研究了钛金属表面下不同深度处氦泡的行为,分析了氦泡融合与释放的竞争,对比了不同深度处氦泡的释放对金属的影响。结果表明：在接近金属表面处,氦泡很难通过融合无限长大,当达到临界尺寸后,氦泡将会释放而不再与邻近的氦泡发生融合;植入深度对氦泡的融合有一定的影响,深度越大,越有利于形成具有较高氦密度的大氦泡;较深处氦泡的释放会在金属表面形成较大的突起和表面针孔。实验中观察到的不同尺寸的表面孔,其部分原因来自于金属表面下不同深度处氦泡的释放。     

分子动力学方法研究金属Ti中He小团簇的迁移

采用分子动力学方法模拟了不同温度下He原子及He团簇在金属Ti中的迁移特性,并计算了扩散前系数和激活能. 研究发现这种扩散的各向异性非常显著,具体表现在He原子及He团簇在不同方向上扩散系数的前系数完全不同,但它们的激活能却相同. 研究表明:在预测金属中He的扩散行为时,必须采用动态模拟方法才能得到准确的前系数,仅仅考虑势垒的静态模拟方法是不行的. 另外,还发现一个不同于直觉的现象,即较低温度下He二聚物的扩散系数比单个He原子的扩散系数大;此外,在所模拟的温度范围内Arrhenius方程能够很好地描述它们的扩散. 这说明动力学模拟对预测金属中He的扩散行为具有重要的意义. 关键词： 分子动力学 扩散系数 各向异性 氦     

氦泡在bcc钨中晶界处成核长大的分子动力学模拟

钨(W)是潜在的聚变堆面向等离子体材料.聚变反应中产生的氦(He)不溶于金属W,并在其中易聚集形成He泡,使W基体发生脆化,从而导致W基体的性能发生退化.在前人工作的基础上,本文采用分子动力学研究了He泡在单晶bcc-W中以及bcc-W中∑3[211](110)和∑9[110](411)晶界处He泡形核长大初期的演化过程.结果发现,晶界处He泡的长大机制和单晶W中有所不同.单晶W中He泡通过挤出位错环促进长大.而He泡在∑3[211](110)晶界处的长大机制为:首先挤出并发射少量自间隙W原子,而后挤出1/2⟨111⟩位错线,随后,该位错线会沿晶界面上[111]方向迁移出去;在∑9[110](411)晶界处,He泡在我们的模拟时间尺度范围内没有观察到W自间隙子的发射和位错的挤出.     

基于光共振吸收测量铷泡内部的压强

将与铷原子基态和第一激发态共振的激光照射铷泡,通过测量入射前后的光强可计算出铷泡内部的压强,并且研究了入射光强、温度与压强的关系.实验结果表明:5~45℃的范围内样品的压强随温度的升高而近乎线性增大,没有发生突变,基本符合理想气体状态方程;取0.01~0.07mV平缓区所对应的入射光强作为该实验装置的工作光强,可以降低光强对压强测量的影响.     

直流磁控溅射沉积含He钛膜的研究

研究了用He/Ar混合溅射气体的直流磁控溅射制备钛膜中，He的掺入现象.分析结果表明，大量的He原子（He/Ti原子比高达56%）被均匀地引入到Ti膜中，其He含量可由混合溅射气体的He分量精确控制.通过调节溅射参数，可实现样品中He的低损伤引入.研究还发现，溅射沉积的含氦Ti膜具有较高的He成泡剂量和高的固He能力，这可能是溅射沉积形成了纳米晶Ti膜所致.纳米晶Ti膜较粗晶材料具有很高浓度的He捕陷中心，使He泡密度增大而泡尺寸减小.随He引入量的增加，Ti膜的晶粒尺寸减小，He引起的晶体点阵参数和X射线衍射峰宽度增大，晶体的无序程度增加.Helium trapping in the Ti films deposited by DC magnetron sputtering with a He/Ar mixture was studied. He atoms with a surprisingly high concentration (He/Ti atomic ratio is as high as 56%)incorporate evenly in deposited film. The trapped amount of He can be controlled by the helium partial amount. The introduction of the helium with no extra damage(or very low damage) can be realized by choosing suitable deposition conditions. It was also found that because of the formation of nanophase Ti film a relative high He flux for bubble formation is needed and the amount of the retain He in sputtering Ti films is much higher than that in the coarse grain Ti films. The nanophase Ti film can accommodate larger concentration of trapped sites to He, which results in a high density and small size of the He bubbles. With the increasing He irradiation flux, the grain size of Ti film decreases and the lattice spacing and width of the X ray diffraction peak increase due to the He introduction, and the film tends to amorphous phase.     

使用阿基米德定律计算气体浮力与“气体分子运动论”的结论相矛盾吗?──学习分子物理学的一点体会

根据阿基米德定律,处于气体中的物体所受浮力等于该物体所排开气体的重量.即: 式中,是气体密度,g是重力加速度,V是物体所排开气体的体积. 我们知道,流体产生浮力的原因是由于在流体内部不同深度处的压强不同,从而对放人其中的物体的上下表面施以不同的压力,形成了压力差的缘故.要是某种流体的内部压强处处相等的话,这种流体是不会产生浮力的. 又根据气体分子运动论,气体内部压强为 式中,n为单位体积的分子数,k为玻尔兹曼常数,T为绝对温度,m为一个分子的质量.据此式,在一定温度下,如果气体的密度均匀,则其内部压强为一定值,处处相等,不会形…     

单泡超声空化仿真模型的建立及其动力学过程模拟*

为了模拟单泡超声空化的动力学特性,建立了单泡超声空化的有限元仿真模型,基于流体动力学控制方程和流体体积分数模型,利用有限元分析软件模拟了超声驱动下水中单泡的空化动力学过程。结果表明:单泡随时间的演化规律是先缓慢膨胀到最大后迅速塌缩;泡内压强与气体密度变化与单泡体积变化成反比;在膨胀阶段,泡外压强与气体密度沿着泡的径向向外递减;在压缩阶段,泡外在声压垂直方向的压强与气体密度要大于声压激励方向的压强和气体密度。该文分析结果将为超声空化动力学过程模拟及研究提供参考。     

Effect of microstructure on ~3He migration in TiT_(1.9) films

Two kinds of films were prepared to study the effect of microstructure on helium migration in Ti tritides. Both films showed different release behaviors and helium bubble distributions. In the film consisting of columnar grains, a twolayered structure was observed. Inclusions with a strip feature were found at the grain boundary, and no helium bubbles were distributed in these inclusions. However, helium preferred to migrate to the boundaries of these inclusions. Bubble linkage as a ribbon-like feature developed parallel to the film surface in the film consisting of columnar grains. More cracks were developed at the grain boundaries of the film consisting of columnar grains, although the helium content in the film consisting of columnar grains was less than that in the film consisting of equiaxed grains. A surface region with a small number of bubbles, or "depleted zone", was observed near the surface. The cracks extending to the film surface were the pathways of the critical helium released from the film. The helium migration was strongly influenced by the grain microstructure.     

Annealing Behaviour of Helium Bubbles in Titanium Films by Thermal Desorption Spectroscopy and Positron Beam Analysis

Helium-containing Ti Glms are prepared using magnetron sputtering in the helium-argon atmosphere. Isochronal annealing at different temperatures for an hour is employed to reveal the behaviour of helium bubble growth. Ion beam analysis is used to measure the retained helium content. Helium can release largely when annealing above 970K. A thermal helium desorption spectroscopy system is constructed for assessment of the evolution of helium bubbles in the annealed samples by linear heating （OAK/s） from room temperature to 1500K. Also, Doppler broadening measurements of positron annihilation radiation spectrum are performed by using changeable energy positron beam. Bubble coarsening evolves gradually below 680K, migration and coalescence of small bubbles dominates in the range of 68-970 K, and the Ostwald ripening mechanism enlarges the bubbles with a massive release above 970K.     

高密度氦相变的分子动力学研究

采用分子动力学方法结合对关联函数分析计算了0–1000 K范围内氦的固–液相变曲线, 与实验数据的对比显示, 在0–500 K之间与实验数据符合很好, 500 K以上还没有相应的实验数据. 另外, 计算了钛金属中不同尺寸氦泡的压强, 并与高密度氦的固–液相变曲线进行了对比. 结果显示, 在低温条件下, 随着温度的降低, 钛晶体中可能会出现固态氦泡; 在300 K以上不会存在固态氦泡.     

Ion Beam Analysis of the Annealing Behavior of Helium in Ti Films

We present a theoretical calculation finding that a spectrum from ion beam analysis will change at different stopping cross sections. This is more visible at a deeper place in the sample. Helium-contained Ti films annealed at different temperatures are prepared to gain different stopping cross sections whereby the stopping cross section will change with the helium phase states and the pressure of helium bubbles. Then ion beam analysis is used to measure the concentration of helium. It is found that the concentration curve rises greatly after the sample is annealed at 673K which reflects the increasing size of the helium bubble. The results axe consistent with that of positron annihilation radiation spectra which are performed by using a changeable energy positron beam.     

α-Fe中氦泡极限压强的分子动力学模拟

为了深入认识α-Fe中氦泡冲出位错环的微观机制,有必要研究α-Fe中氦泡冲出位错环时的极限压强特性.本文建立金属-氦泡的立方体型代表性体积单元模型,针对8种不同初始半径的球形氦泡,以初始氦空位比为变量,开展分子动力学模拟,得到了各模型中位错环开始形成时的氦泡极限压强和临界氦空位比.研究结果表明:对于无量纲半径介于2—10的氦泡,冲出位错环时的氦泡极限压强和临界氦空位比均随着氦泡初始半径的增大而非线性减小;基体中氦泡冲出位错环时的临界氦空位比具有明显的尺寸效应;初始时刻(0 ps),在经过立方体型模型中心的横截面上,氦泡周围Fe原子阵列的剪应力集中和最大剪应力出现在对角线与氦泡边界交点(即45°)处,并且关于横截面上平行于边的两条对折线对称分布,剪应力集中区的范围和最大剪应力均随着初始氦空位比的增大而增大;位错环冲出方向对应最大剪应力方向.本文的研究加深了对金属中氦泡物理特性的认识,为后续分析氦泡对材料宏观物理和力学性质的影响奠定了有益的基础.     

Molecular dynamics study of helium bubble pressure in titanium

In this paper,the pressure state of the helium bubble in titanium is simulated by a molecular dynamics(MD) method.First,the possible helium/vacancy ratio is determined according to therelation between the bubble pressure and helium/vacancy ratio;then the dependences of the helium bubble pressure on the bubble radius at different temperatures are studied.It is shown that the product of the bubble pressure and the radius is approximately a constant,a result justifying the pressure-radius relation predicted by thermodynamics-based theory for gas bubble.Furthermore,a state equation of the helium bubble is established based on the MD calculations.Comparison between the results obtained by the state equation and corresponding experimental data shows that the state equation can describe reasonably the state of helium bubble and thus could be used for Monte Carlo simulations of the evolution of helium bubble in metals.     

高应变率拉伸下纯铝中氦泡长大的动力学研究

 分析了高应变率加载下纯铝中氦泡长大的动力学过程，给出了含内压氦泡长大的动力学方程，并且分别研究了氦泡内压、基体材料惯性、粘性、表面张力以及基体环境温度对初始半径为1 nm氦泡长大的影响。研究结果表明：（1）初始内压可以促使氦泡快速长大，当氦泡直径超过1 μm时，内压对氦泡长大的影响可以忽略不计。（2）表面张力在氦泡整个长大过程中的影响都很小。（3）材料惯性对氦泡长大起抑制作用，并且随着氦泡半径的增长，抑制效应越来越明显。（4）在所有因素中，温度对氦泡长大的影响最为明显，温度升高，材料的粘性降低，氦泡的内压增加，促使氦泡加速长大。     

铒、钪膜中离子注入氦的热解析行为

采用热解析法初步研究了铒、钪膜中离子注入氦的热解析行为。研究结果表明:同种元素铒中离子注入氦的热释放峰位相同,但膜的致密性将影响氦的释放量,结构疏松的膜中存在的孔洞是氦的快速释放通道;在相同注入剂量和能量条件下,铒、钪膜中注入氦的热释放峰位不同,这可能与氦在铒、钪膜中的深度分布及膜的致密性有关,利用质子增强背散射法测量出能量为60 keV的4He+在铒、钪膜中的注入深度分别为210,308 nm。