单晶Cu(001)薄膜塑性变形的分子动力学模拟

使用分子动力学方法,模拟研究了单晶Cu(001)薄膜在双向等轴拉伸应变下的塑性变形行为.当应变超过一定值时,样品通过产生位错、层错及孪晶而发生塑性变形.当应变相对较低时,不全位错首先在薄膜表面形核并在密排面上滑移,留下堆积层错;当应变增加时,位错在表面与内部同时成核生长,层错数量也随之增加.分析了相邻滑移面上的位错之间相互作用形成孪晶的微观过程.材料内部形成大量堆积层错及孪晶后,较大孪晶的密排面上的原子也会发生滑移,形成孪晶内部的层错结构以释放残余应力.     

孪晶对Be材料冲击加-卸载动力学影响的数值模拟研究

在高压、高应变率加载条件下,孪晶变形对材料的塑性变形具有重要的贡献,而目前孪晶对金属材料的动态屈服强度、冲击响应等的影响还没有被充分揭示.为此,本文考虑孪晶变形和晶粒碎化,针对铍(Be)材料在高应变率加载下的动态力学响应发展了含孪晶的热弹-黏塑性晶体塑性模型.经过和实验结果的对比,发现该模型可以更准确地预测Be材料在动态加载下,尤其是高压动态加载下的屈服强度.进一步,基于该塑性模型研究了Be材料在冲击加载下的准弹性卸载行为,结果表明剪切波速随着压力和剪应变的变化而发生变化是材料产生准弹性卸载现象的主要原因.此外,研究了冲击波卸载过程中Be材料孪晶的演化过程,发现Be材料卸载过程中也伴随着孪晶的产生.     

Interlayer inclusion of tetracyanonickelate anion and water molecules: The crystal and molecular structure of [-ZN(en)2-μ-(NC)2-NI-μ -(CN)2-ZN(en) -] n 2n+ ·n[NI(CN)4]2− · 3n H2O

The crystal structure of [Zn(en)₂- (NC)₂Ni(CN)₂ Zn(en)][Ni(CN)₄]· 3 H₂O consists of infinite positively charged wave-shaped layers of composition [Zn(en)₂-(NC)₂Ni(CN)₂- Zn(en)] _n ²ⁿ⁺ with the [Ni(CN)₄]^2– anions and water molecules included between them. Both Ni atoms exhibit square-planar coordination. The chelate bonded en (=ethylenediamine) and N-bonded cyano ligands around two independent zinc atoms form a deformed tetrahedron and a deformed octahedron, respectively. Yellow needles of the complex belong to the orthorhombic space groupPbcm witha = 6.977(1),b = 25.407(4),c = 14.876(2)Å,Z = 4,D _m = 1.74(1) g cm^–3 andD _c = 1.739 g cm^–3. The structure was refined toR = 6.31 %.     

铁基超导体的微结构和结构相变研究

铁基超导体表现出丰富的结构和物理性质,在多个典型体系中存在着结构相变和多重有序态之间的关联与竞争. 例如,母相化合物LaFeAsO在150K附近发生从四方相(P4/nmm)到正交相(Cmma)的结构相变,同时其电输运性质和磁化率也表现出明显的反常行为. 微结构分析发现,在CaFe2As2 样品中,存在准周期调制结构,而且在低温区,122体系存在丰富的孪晶畴结构,这种孪晶结构是结构相变的直接结果. 另外,在超导材料KxFe2-ySe2 （0.7≤x≤0.8, 0.2≤y≤0.4）中,Fe空位有序态和结构相分离是理解其结构,也是理解其磁性和输运性质的关键问题,特别是沿［130］晶体带轴方向的5倍超结构与系统的超导电性存在密切关系.     

化学计量比LiNbO3晶体宏观生长缺陷的观察

本文对采用双坩埚提拉法(DCCZ)生长的化学计量比LiNbO3晶体中出现的机械双晶、组分过冷、包裹体等宏观生长缺陷进行了观察和分析.结果表明机械双晶通常以{102}和{104}面族为双晶面,而不是以前文献报道的{102}和{012}面族;化学计量比LiNbO3晶体双坩埚提拉法生长与同成份晶体生长不同,前者是助熔剂生长体系,生长速度稍快或温度较小的波动就会导致组分过冷,而后者属于纯熔体生长体系,不容易产生组分过冷;包裹体是由于组分过冷生长时界面失稳夹入熔体所造成的.由于这些缺陷的存在都会严重影响单晶的获得率和质量,为此,我们通过大量实验研究后提出了可以减少和避免这些生长缺陷提高晶体质量的方法.     

Phase‐transformation‐induced twinning of an iron(III) calix[4]pyrrolidine complex

The title compound, tetrachlorido‐1κCl;2κ³Cl‐(2,2,7,7,12,12,17,17‐octamethyl‐21,22,23,24‐tetraazapentacyclo[16.2.1.1^3,6.1^8,11.1^13,16]tetracosane‐1κ⁴N,N′,N′′,N′′′)‐μ₂‐oxido‐diiron(III), [Fe₂Cl₄O(C₂₈H₅₂N₄)], undergoes a slow phase transformation at ca 173 K from monoclinic space group P2₁/n, denoted form (I), to the maximal non‐isomorphic subgroup, triclinic space group P, denoted form (II), which is accompanied by nonmerohedral twinning [twin fractions of 0.693 (4) and 0.307 (4)]. The transformation was found to be reversible, as on raising the temperature the crystal reverted to monoclinic form (I). In the asymmetric unit of form (I), Z′ = 1, while in form (II), Z′ = 2, with a very small reduction (ca 1.8%) in the unit‐cell volume. The two independent molecules (A and B) in form (II) are related by a pseudo‐twofold screw axis along the b axis. The molecular overlay of molecule A on molecule B has an r.m.s. deviation of 0.353 Å, with the largest distance between two equivalent atoms being 1.202 Å. The reaction of calix[4]pyrrolidine, the fully reduced form of meso‐octamethylporphyrinogen, with FeCl₃ gave a red–brown solid that was recrystallized from ethanol in air, resulting in the formation of the title compound. In both forms, (I) and (II), the Fe^III atoms are coordinated to the macrocyclic ligand and have distorted octahedral FeN₄OCl coordination spheres. These Fe^III atoms lie out of the mean plane of the four N atoms, displaced towards the O atom of the [OFeCl₃] unit by 0.2265 (5) Å in form (I), and by 0.2210 (14) and 0.2089 (14) Å, respectively, in the two independent molecules (A and B) of form (II). The geometry of the [OFeCl₃] units are similar, with each Fe^III atom having a tetrahedral coordination sphere. The NH H atoms are directed below the planes of the macrocycles and are hydrogen bonded to the coordinated Cl⁻ ions. There are also intramolecular C—H...Cl hydrogen bonds present in both (I) and (II). In form (I), there are no significant intermolecular interactions present. In form (II), the individual molecules are arranged in alternate layers parallel to the ac plane. The B molecules are linked by a C—H...Cl hydrogen bond, forming chains along [100].     

Coordination preferences of the alkali cations sodium and caesium in the mixed‐cationic Zintl ammoniate Cs3.2Na0.8Ge9·5.3NH3

The involvement of two different alkali cations in the nonagermanide ammoniate Cs_3.2Na_0.8Ge₉·5.3NH₃ [tricaesium sodium nonagermanide–ammonia (1/5.3)] provides insights into the coordination behaviour of ammonia towards sodium and caesium cations within one compound and represents the first mixed‐cationic solvate structure of nonagermanide tetraanions. The compound crystallizes in the monoclinic space group P2₁/m and, with the presence of pseudomerohedral twinning, mixed‐cation sites and disordering of the nonagermanide cage anions, features a combination of crystallographic challenges which could all be resolved during the refinement.     

Effect of the density of twinning dislocations on the configuration of stress fields near a wedge twin with different shapes of the boundaries

The effect of changes in density of twinning dislocations on one boundary of the wedge twin on the configuration of the stress fields generated by the latter is considered on the basis of a macroscopic dislocation model. Specific features of violation of symmetry of the stress-field distribution near the wedge twin with different shapes of the boundaries are demonstrated for the case of different densities of twinning dislocations on the twin boundaries. __________ Translated from Prikladnaya Mekhanika i Tekhnicheskaya Fizika, Vol. 49, No. 5, pp. 199–204, September–October, 2008.     

Use of thin polyparaxylene films to study the plastic deformation bismuth single crystals

The effect of thin polyparaxylene films on the mechanical twinning of bismuth single crystals with the (111) surface subjected to local deformation. It is found that the number of twins formed near the stress concentrator increases in the presence of the film. Possible mechanisms are proposed to explain an increase in the mobility of twin dislocations in a deformable crystal whose surface is coated with a polyparaxylene film. Spalling of bismuth is found in the regions deformed by the indenter. __________ Translated from Prikladnaya Mekhanika i Tekhnicheskaya Fizika, Vol. 47, No. 4, pp. 162–166, July–August, 2006.     

High-pressure synthesis and crystal structure of silicon phosphate hydroxide, SiPO4(OH)

A new high-pressure phase, silicon phosphate hydroxide, was prepared at and 1000 °C in >98% purity. From X-ray diffraction on a pseudo-merohedrally twinned crystal, it was found that SiPO₄(OH) crystallizes in a monoclinic cell with space group P2₁/n (No. 14), , and Z=4. The refinement gave a conventional R_obs of 0.0320 and wR_obs of 0.0864 for the overlapped data from both twin components. In the structure, SiO₆ octahedra form chains along [101], with PO₄ tetrahedra alternating along the chain in the b-direction. The parallel chains link up with tetrahedral corners from other chains to form a 3-dimensional network. SiPO₄(OH) belongs to a structural family that includes HgSeO₄·H₂O. It is also related to the SbOPO₄ structure by a small distortion that lowers the symmetry from C2/c in SbOPO₄ to in SiPO₄(OH).