基于微观结构计算晶体宏观弹性应变场

基于晶体的微观结构提出了一种计算晶体宏观弹性应变场的方法,将该方法应用于金属晶体Fe,得到的应变场与连续介质理论预测结果吻合地很好,从而证明了该方法的准确性.以该方法为基础,进一步考虑无限小应变与有限应变的差值,发现应变差值在晶体剧烈变形区域内较强,对金属晶体Cu位错应变场的计算表明这种应变差异可以用来描述位错的运动状态和芯域结构.该方法可为评估晶体缺陷附近应变状态提供依据.     

Cu刃型扩展位错附近局部应变场的原子模拟研究

通过结合virial应变分析技术的准连续介质多尺度模拟方法研究了金属Cu刃型扩展位错的局部应变场.结果表明在距离位错核心几十纳米的区域内晶体处于小变形状态,virial应变计算结果与弹性理论预测结果符合得相当好,当距离位错核心仅几纳米时,晶格畸变加剧,virial应变极大值出现在扩展位错两端的Shockley分位错芯部.进一步分析表明Shockley分位错芯部严重畸变区大致呈长轴7b1、短轴3b1的椭圆形,其中b1为分位错柏氏矢量的长度.     

应变诱发四方相小角度对称倾侧晶界位错反应的晶体相场模拟

采用晶体相场法研究了外加应变作用下,不同取向差的四方相对称倾侧小角度晶界的位错运动与反应及反应过程中的位错组态,通过采用几何相位法对位错周围应变场进行了表征.结果表明,凝固弛豫达到稳态后,晶界两侧位错平行且方向相反,随晶界两侧晶粒取向差增大,位错数目增加,距离减小,且体系自由能增加.在外加应变作用下,晶界位错经历攀移、发射、反应湮灭等阶段,体系自由能呈现波动.当取向差增大时,位错运动方式由攀移向攀滑移转变,产生更多类型的位错组构型,并发生相应的位错与位错组之间的反应.对于不同构型的位错反应,正切应变驱动位错靠近,负切应变驱动位错湮灭.     

剪切应变下刃型位错的滑移机理的晶体相场模拟

针对刃型位错的滑移运动, 构建包含外力场与晶格原子密度耦合作用的体系自由能密度函数, 建立剪切应变作用体系的晶体相场模型. 模拟了双相双晶体系的位错攀移和滑移运动, 计算了位错滑移的Peierls势垒和滑移速度. 结果表明: 施加较大的剪切应变率作用, 体系能量变化为单调光滑曲线, 位错以恒定速度做连续运动, 具有刚性运动特征; 剪切应变率较小时, 体系能量变化出现周期波动特征, 位错运动是处于低速不连续运动状态, 运动出现周期“颠簸”式滑移运动, 具有黏滞运动特征; 位错启动运动, 存在临界的势垒. 位错启动攀移运动的Peierls势垒要比启动滑移Peierls势垒大几倍. 位错攀移和滑移运动特征与实验结果相符合.     

高温应变下的晶界湮没机理的晶体相场法研究

应用晶体相场方法研究高温应变下的预熔化晶界位错湮没机理. 结果表明, 原预熔化晶界上的位错在应变作用下发生分离运动, 形成新晶界, 即亚晶界. 该过程的实质是生成了亚晶粒; 亚晶界的迁移过程的本质是亚晶粒长大、吞噬旧晶粒的过程; 亚晶界之间的湮没是亚晶粒完全吞噬旧晶粒过程的结束, 体系转变成为单个晶粒结构. 根据原子密度序参数沿x和y方向的投影值随应变量的变化特征, 可以揭示出高温应变作用下, 预熔化亚晶界相遇湮没的本质是两对极性相反的偶极子位错对发生二次湮没, 该湮没的微观过程是通过位错连续二次滑移湮没而实现的, 其湮没的速率较低温时的湮没速率要小许多.     

GaAs晶体在不同应变下生长过程的分子动力学模拟

GaAs晶体的高质量生长对于制造高性能高频微波电子器件和发光器件具有重要意义.本文通过分子动力学方法对GaAs晶体沿[110]晶向的诱导结晶进行模拟,并采用最大标准团簇分析、双体分布函数和可视化等方法研究应变对生长过程和缺陷形成的影响.结果表明,不同应变条件下GaAs晶体的结晶过程发生显著变化.在初始阶段,施加一定拉应变和较大的压应变后,体系的晶体生长速率发生降低,且应变越大,结晶速率越低.此外,随着晶体的生长,体系形成以{111}小平面为边界的锯齿形界面,生长平面与{111}小平面之间的夹角影响固液界面的形态,进而影响孪晶的形成.施加拉应变越大,此夹角越小,形成孪晶缺陷越多,结构越不规则.同时,体系中极大部分的位错与孪晶存在伴生关系,应变的施加可以抑制或促进位错的形核,合适的应变甚至可以使晶体无位错生长.本文从原子尺度上研究GaAs的微观结构演化,可为晶体生长理论提供理论指导.     

修正的频域有限差分法在二维金属光子晶体分析中的应用

与介质光子晶体相比,金属光子晶体的带隙特性在毫米波和亚毫米波波段有着重要的应用价值.基于Yee网格的频域有限差分法推导得出的本征模方程,求解后能方便而又可靠地得出介质光子晶体的带隙图和场分布.但由于金属与介质的本质差异,该方法不能直接应用于金属光子晶体.文中引入了金属表面边界条件,推导了二维金属周期结构的光子带隙本征模方程.通过数值计算,得出了不同晶格结构（正方/三角格子）下两种模式（TE/TM）的全禁带特性,并与介质周期结构的禁带特性进行对比,分析了金属周期结构在模式选择和器件集成方面的优点.     

修正的频域有限差分法在二维金属光子晶体分析中的应用

与介质光子晶体相比,金属光子晶体的带隙特性在毫米波和亚毫米波波段有着重要的应用价值.基于Yee网格的频域有限差分法推导得出的本征模方程,求解后能方便而又可靠地得出介质光子晶体的带隙图和场分布.但由于金属与介质的本质差异,该方法不能直接应用于金属光子晶体.文中引入了金属表面边界条件,推导了二维金属周期结构的光子带隙本征模方程.通过数值计算,得出了不同晶格结构（正方/三角格子）下两种模式（TE/TM）的全禁带特性,并与介质周期结构的禁带特性进行对比,分析了金属周期结构在模式选择和器件集成方面的优点. 关键词： 金属光子晶体 频域有限差分法 全禁带     

温度对位错滑移运动影响的晶体相场模拟

在原有的晶体相场模型的自由能密度函数基础上,引入外力场与体系原子密度场耦合作用项,能够对样品施加剪切应变作用,实现位错的滑移运动。研究不同温度情况下的位错滑移特性。研究发现,位错的启动,存在一个临界温度,当温度高于临界温度时,外加一定的应变率才能启动位错运动。较低的体系温度有利于刃型位错的滑移。随着体系温度升高,刃型位错水平滑移速度变慢,而垂直方向的攀移运动明显增加。在高温情况下攀移已成为位错运动的主要形式。     

纳米催化剂Pt/C的X射线衍射线形分析

X射线衍射线形与晶体材料的微观结构密切相关.在晶粒尺寸衍射线形和微应变衍射线形可由Voigt函数近似描述的前提下,本文较详细地论述了由X射线衍射线形分析获取晶粒尺寸和位错等微观结构信息的方法.采用这种方法,对乙二醇还原法制备的Pt/C催化剂进行了X射线衍射线形分析.样品晶粒尺寸分布的对数正态均值为0.95 nm,对数正态方差为0.37.X射线衍射线形分析所得晶粒尺寸分布与透射电镜的测试结果符合较好.对样品的衍射线形积分宽度进行细致的比较,发现存在各向异性展宽现象.如果衍射线的各向异性展宽主要是由伯格斯矢量为1/2〈110〉的位错引起,可进一步计算位错密度值.结果表明,位错组态无论是螺型位错还是刃型位错,位错密度值的量级均约为1015/m2.     

On the core width and Peierls stress of bubble rafts dislocations within the framework of modified Peierls-Nabarro model

Using Foreman’s method, the core structure and Peierls stress of dislocations in bubble rafts have been investigated within the framework of the modified Peierls-Nabarro (P-N) model in which the discrete lattice effect is taken into account. The core width obtained from the modified P-N model is much wider than that from the P-N model owing to the discrete lattice effect. It is found that the core width of dislocation increases with a decrease of the bubble radius. The elastic strain energy associated with the discrete effect is considered while calculating the Peierls stress. The new expression of the Peierls stress obtained in this paper is not explicitly dependent on the particular form of the restoring force law, which is only related to the core structure parameter and can be used expediently to predict the Peierls stress of dislocations. The Peierls stress decreases rapidly with the decrease of the bubble radius.     

An improvement of the lattice theory of dislocation for a two-dimensional triangular crystal

The structure of dislocation in a two-dimensional triangular crystal has been studied theoretically on the basis of atomic interaction and lattice statics. The theory presented in this paper is an improvement to that published previously.Within a reasonable interaction approximation, a new dislocation equation is obtained, which remedies a fault existing in the lattice theory of dislocation. A better simplification of non-diagonal terms of the kernel is given. The solution of the new dislocation equation asymptotically becomes the same as that obtained in the elastic theory, and agrees with experimental data. It is found that the solution is formally identical with that proposed phenomenologically by Foreman et al, where the parameter can be chosen freely, but cannot uniquely determined from theory. Indeed, if the parameter in the expression of the solution is selected suitably, the expression can be well applied to describe the fine structure of the dislocation.     

Influence of elastic strain on the density of phonon states and characteristics of discrete breathers in the gap of the phonon spectrum of a crystal with a NaCl structure

Appreciable elastic strain may considerably change the physical properties of crystals. This effect underlies the elastic stress technology, which has been intensively developed in recent years. The influence of elastic strain on the density of phonon states and on the properties of discrete breathers in the gap of the phonon spectrum of a crystal with a NaCl structure and a considerable difference between the anion and cation masses is studied using the molecular dynamics method. A number of crystal straining modes are considered. It is shown that the shear components of the strain tensor may significantly change the density of phonon states but slightly influence the frequencies of discrete breathers. Compression (tensile) strains raise (lower) the frequency of discrete breathers with a respective polarization.     

Reprise: partial chemical strain dislocations and their role in pinning dislocations to their atmospheres

A correct solution for a dislocation atmosphere is provided using Hirth's Standard Model, confirming the errors in Hirth and Lothe. Contrary to what is given there, concentration changes in Cottrell atmospheres reduce an edge dislocation's stress and its elastic energy, thereby reducing the magnitude of the concentration changes. The chemical and elastic strain fields from Cottrell atmospheres are again shown to behave as partial dislocations with variable Burgers vectors that are not crystal translation vectors. The reality of partial dislocations provides a simpler explanation for pinning of dislocations by atmospheres. Much of the literature on dislocation properties in solid solutions should be re-examined.     

求晶体位错自能的离散弹性方案

考虑到晶体的离散点阵结构,滑移只能在原子之间进行,因此位错中心永远没有原子,位错中心附近分摊到每个原子的离散弹性能量处处有限。在刚性位错假定下,直接应用位错弹性理论解析结果,求出了晶体直奇异位错等效内切半径及其随位错中心位置的周期变化。对于简单四方晶体中奇异螺型位错,一级近似与Peierls模型结果巧合。计算了fcc和bcc两种晶系中各种位错的自能和等效位错内切半径,并初步考虑了各向异性弹性效应。结果表明:位错滑移面不是几何平面,bcc螺型位错滑移面类似于蜂巢结构。指出了用这种离散弹性方法进一步估算各种次级效应的可能。 关键词：     

Pressure-induced dislocation amorphization of crystals

In terms of the isotropic elastic crystal model, it is shown that the formation of planar layers consisting of edge dislocation pileups is advantageous in energy if the shear modulus of the crystal is far lower than the bulk modulus. As pressure rises, the dislocation radius decreases, which can destroy the crystal structure.     

Fine structure of the diffraction image of an edge dislocation in high-resolution section topography

The propagation of an x-ray wave field in an elastic field of an edge dislocation crossing a scattering triangle exactly along the bisector of the scattering angle has been considered. The scattering of the x-ray wave field by a complex elastic field of the edge dislocation has been analyzed using the methods of geometrical optics. It has been established that the fine structure of a diffraction image of defects in thick crystals is determined by the differences in scattering of the normal and anomalous modes of the x-ray wave field in the vicinity of the Bragg reflection. In the case of thick crystals, the x-ray diffraction image of defects can have a symmetry different from the symmetry of the function of local misorientations of the crystal lattice. X-ray wave scattering by local distortions of the crystal lattice can occur according to two different mechanisms depending on the gradient of space changes in the deformation field. In the crystal regions where the elastic field varies slowly with a change in the distance, the x-ray wave field has had time to adjust itself to follow the course of deviations of the crystal lattice from the exact Bragg condition. In the crystal region where the elastic field changes significantly at distances of the order of the extinction length, this region leaves the reflecting position and interference scattering occurs at the interface of the region. It is important that the form of the deformation field in this case is of no significance.     

多孔金属薄膜阻尼减振微观机理研究

研究了多孔金属薄膜的阻尼性能和微观机理. 采用分子动力学方法及扫描电镜(SEM) 原位观察实验手段对多孔金属薄膜阻尼进行研究, 得出金属薄膜应变滞后于应力周期性变化以及弹性势能周期性衰减的规律, 并通过应变滞后应力的时间差求得损耗因子; 从微观结构上可看出, 在薄膜孔缺陷附近\langle110angle晶向上经历了位错产生、 并且位错呈阶梯状向前发射的变化; 在SEM原位拉伸、卸载实验中观察到有微裂纹的萌生、斜向阶梯扩展、收缩及消失的周期过程. 结果表明: 在周期载荷作用下, 多孔金属薄膜的孔缺陷附近产生的位错可以挣脱开弱钉扎点并限制在强钉扎点上, 由于位错的变化及附近晶界间的相对滑动产生内摩擦, 消耗了系统的部分弹性势能, 引起金属薄膜的阻尼减振效应, 从而揭示了多孔金属涂层阻尼产生的微观机理.