Effects of stacking fault energies on formation of irradiation-induced defects at various temperatures in face-centred cubic metals

ABSTRACT

By using the six sets of interatomic potentials for face-centred cubic metals that differ in the stacking fault energy (SFE) while most of the other material parameters are kept almost identical, we conducted molecular dynamics simulations to evaluate the effects of SFE on the defect formation process through collision cascades. The simulations were performed at 100, 300 and 600?K, with a primary knock-on atom energy of 50 keV. The number of residual defects is not dependent on the SFE at all the temperatures. For clusters of self-interstitial atoms (SIAs), their clustering behaviour does not depend on the SFE, either. However, the ratio of glissile SIA clusters tends to decrease with increasing SFE. This is because perfect loops, the edges of which split into two partial dislocations with stacking fault structures between them in most cases, prefer to form at lower SFEs. The enhanced formation of glissile SIA clusters at lower SFEs can also be observed even at increased temperature. Because most large vacancy clusters have stacking fault structures, they preferentially form at lower SFE; however, it is observed only at the lowest temperature, where the mean size increases with decreasing SFE. At higher temperatures, because of their extremely low number density, the vacancy clustering behaviour does not depend on the SFEs.     

The Tits Alternative for Groups Defined by Periodic Paired Relations

The class of groups defined by periodic paired relations, as introduced by Vinberg, includes the generalized triangle groups, the generalized tetrahedron groups, and the generalized Coxeter groups. We observe that any group defined by periodic paired relations Γ can be realized as a so-called “Pride group”. Using results of Howie and Kopteva we give necessary and sufficient conditions for this Pride group to be non-spherical. Under such conditions, we show that Γ satisfies the Tits alternative.

Communicated by A. Olshanskiy     

Maximum packing densities of basic 3D objects

Numerical simulation results show that the upper bound order of random packing densities of basic 3D objects is cube (0.78) > ellipsoid (0.74) > cylinder (0.72) > spherocylinder (0.69) > tetrahedron (0.68) > cone (0.67) > sphere (0.64), while the upper bound order of ordered packing densities of basic 3D objects is cube (1.0) > cylinder and spherocylinder (0.9069) > cone (0.7854) > tetrahedron (0.7820) > ellipsoid (0.7707) > sphere (0.7405); these two orders are significantly different. The random packing d...     

三维欧氏Steiner最小树的Delaunay四面体网格混合智能算法

Steiner最小树问题是组合优化中经典的NP难题,在许多实际问题中有着广泛的应用,而三维欧氏Steiner最小树问题是对二维欧氏Steiner最小树问题的推广。由于三维欧氏Steiner树问题的求解非常困难,至今为止的相关成果较为少见。本文针对该问题,利用Delaunay四面体网格剖分技术,提出了一种混合型智能求解方法,不仅可以尽量避免拓扑结构陷入局部最优,且对较大规模的问题求解亦有良好的效果。算法在Matlab环境下编程实现,经实例测试,获得了满意的效果。     

B-splines on 3-D tetrahedron partition in four-directional mesh

It is more difficult to construct 3-D splines than in 2-D case. Some results in the three directional meshes of bivariate case have been extended to 3-D case and corresponding tetrahedron partition has been constructed. The support of related B-splines and their recurrent formulas on integration and differentiation-difference are obtained. The results of this paper can be extended into higher dimension spaces, and can be also used in wavelet analysis, because of the relationship between spline and wavelets.     

纳米铜薄膜塑性变形中空位型缺陷形核与演化的分子动力学研究

本文采用分子动力学方法模拟了纳米单晶铜薄膜在单向拉伸载荷作用下的塑性变形过程, 重点分析了空位型缺陷的形核过程和演化机理. 在模拟过程中, 采用镶嵌原子势描述原子间的相互作用. 模拟结果表明纳米铜薄膜中塑性变形起源于位错的表面形核, 而空位型缺陷的形核及演化都与晶体内部的位错运动密切相关. 空位型缺陷通常从位错割阶及层错交截处开始形核, 以单空位、层错四面体和不规则空位团等形式存在. 关键词： 纳米薄膜 塑性变形 空位 层错四面体     

基于能带结构的布里渊区非均匀四面体网格生成技术

基于非局域赝势能带计算及四面体网格单元中能量满足线性关系,提出一种布里渊区非均匀四面体网格产生方法,在满足精度条件下能自动得出数目最少的四面体网格,使布里渊区积分计算的精度和效率大为提高．通过对硅、锗两种金刚石结构半导体简约布里渊区所产生网格的比较,表明该方法可以根据能带结构的特点自动生成优化的非均匀网格．对现有的态密度四面体计算公式进行了补充完善,并根据生成的网格和完善后的公式计算了硅和锗导带第一、二能带的态密度．     

链状硅酸盐矿物的拉曼光谱研究

本文基于密度泛函理论(DFT)的平面波赝势法,利用CASTEP计算模块对四种典型链状(铝)硅酸盐矿物进行拉曼振动活性与拉曼光谱的模拟计算,同时测定了矿物的拉曼光谱,确定了四种矿物拉曼振动谱峰的归属,并结合硅氧四面体应力指数(SIT)进行了分析。结果表明,CASTEP计算模块可以有效获知(铝)硅酸盐矿物特征结构的拉曼振动模式的归属;链状(铝)硅酸盐矿物硅氧四面体局域环境与SiOT非桥氧对称伸缩振动波数之间的关系仍可用SIT指数描述。     

层错四面体对单晶铜层裂行为影响的分子动力学研究

层错四面体是一种典型的三维空位型缺陷,广泛存在于受辐照后的面心立方金属材料中,对材料的力学性能有显著的影响.目前,关于层错四面体对辐照材料层裂行为的影响还缺乏深入系统的研究.本文使用分子动力学方法模拟了含有层错四面体的单晶铜在不同冲击速度下的层裂行为,对整个冲击过程中的自由表面速度及微结构演化等进行了深入的分析.研究发现,层错四面体在冲击波作用下会发生坍塌,并进一步诱导材料产生位错、层错等缺陷.在中低速度加载下,层错四面体坍塌引起的缺陷快速向周围扩展,为孔洞提供了更宽的形核区域,促进了孔洞的异质成核,造成材料层裂强度大幅度减小.当冲击速度较高时,层错四面体坍塌导致的局部缺陷对材料的层裂强度不再有明显影响.     

Understanding Silica from the Viewpoint of Asymmetry

Silica is abundant in the Earth's crust, and silicate materials are used on the global scale, from industrial products for architecture, vehicles, electronics, and optics to consumption as foods, medicines, supplements, and cosmetics. Silica has become increasingly important in current science and technology, as seen in the components of advanced materials. The characteristic formula of silica is very simply often expressed as SiO₂. However, it is difficult to draw silica precisely owing to its intricate chemical structures. We need to make a greater effort in understanding silica, even though silica chemistry has existed for over 200 years. Similar to the homochirality observed in natural amino acids, natural silica of quartz is chiral, and in some sense, the origin of life with chirality might be partly related to quartz-like silica chirality. This review focuses on the asymmetry of silica from the view of the formation of irregular tetrahedron structures of SiO₄. Silica is composed of several repeated tetrahedron units of SiO₄, leading to the formation of inorganic polymers with divergently expanded 3D structures. In this large polymeric skeleton, not every unit of SiO₄ can maintain an ideal tetrahedron, and thus, it becomes twisted. The twisting results in an asymmetric point on the Si atom, leading silica to become racemic in the stereochemical sense. Therefore, enantioselective preparation of silica should endow silica with chirality through the silica skeleton. Some recent achievements exhibit that silica is an effective chiral material and has great potential for transferring chirality from silica to other matter.