Slip transfer at coherent twin boundaries in Ni3Al and ordered Cu3Au

Slip transfer at coherent twin boundaries in L1₂-ordered alloys has been investigated by analysis of plastically deformed Cu₃Au and Ni₃Al specimens in a transmission electron microscope. A comparison between the ex situ deformed material and previous in situ experiments is made. In ordered Cu₃Au, antiphase boundaries induced by slip transfer have been found at a coherent twin boundary (CTB), similar to the in situ deformed material. On the other hand, in Ni₃Al superlattice intrinsic stacking faults (SISFs) were detected at CTBs which have not been observed in in situ deformed material. A possible mechanism for SISF formation is discussed. The transfer of slip, and the associated creation of stacking faults at CTBs in both materials is described in terms of absorption of superdislocations in the boundary and the general criteria for slip transfer at grain boundaries.     

稀土对镁合金应力腐蚀影响电子理论研究

建立了镁合金纯净晶界及其析出Mg₁₇Al₁₂相的晶界原子集团，应用实空间的递归方法计算了铝、稀土元素在晶界的偏聚能，晶界处铝、稀土原子间相互作用能和不同体系的费米能级.讨论了铝、稀土在晶界的偏聚行为，铝、稀土原子间的相互作用与有序化的关系及稀土对镁合金晶间应力腐蚀影响的物理本质.研究发现：铝、稀土原子偏聚于晶界；铝原子间相互排斥，在晶界区形成有序相Mg₁₇Al₁₂，稀土原子间互相吸引，形成原子团簇；稀土原子团吸引铝原子，使铝原子渗入稀土团簇中，形成稀土化合物.因此，稀土具有抑制铝在晶界形成导致应力腐蚀的阴极相Mg₁₇Al₁₂的作用，提高镁合金的晶间应力腐蚀抗力. 关键词： 电子理论 镁合金 应力腐蚀 稀土     

Electron backscatter diffraction study of changes in the grain structure of Ni3Fe ordering alloy upon an A1 → L12 phase transition

The rearrangement of the grain structure of Ni₃Fe alloy upon an A1 → L1₂ phase transition is studied via transmission electron microscopy in combination with the electron backscatter diffraction. It is established that the formation of fresh grain boundaries of general and special types occurs, with the proportion of special-type grain boundaries in the grain boundary ensemble growing. The spectrum of the special grain boundaries changes, due to an increase of the proportion of grain boundaries Σ3 and Σ9. This strengthens the texture of the long-range ordered alloy.     

Structure and phase composition of the intermetallide Ni3Al+0.5 at.% B synthesized under pressure

We have used x-ray structural analysis, together with transmission and scanning electron microscopy, to study the phase composition, structure, and elemental distribution in the intermetallide Ni₃Al+0.5 at.% B, produced by self-propagating high-temperature synthesis under pressure. It is shown that the synthesized material is an ordered alloy of the type L1₂. The phase composition of the alloy Ni₃Al+0.5 at.% B is represented by the phases Ni₃Al (the fundamental phase), grains of a layered NiAl composition, and inclusions of Ni₃B. The latter is found inside the Ni₃Al grains, in the form of surrounded particles, and at dislocations and at grain boundaries in the NiAl phase. Institute for the Physics of Strength and Materials Production. Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 9, pp. 59–64, September, 1996.     

Ordering and segregation at (001) surfaces of Cu3Au

The interplay of surface ordering and segregation at the (001) surface of Cu₃Au is studied. The calculations are carried out using the tetrahedron approximation of the cluster variation method. The almost continuous disordering observed by low-energy electron diffraction and the Au enrichment observed by low-energy ion scattering spectroscopy can be consistently and accurately reproduced by our model.     

Atomic configuration of microtwins in alloys having Ll2 superstructure

In the approximation of paired interatomic potentials of the Morse type, modeling is done on the atomic configuration and energy of formation of superstructure stacking faults and superstructure twinning stacking faults in the ordered alloys Cu₃Au and Ni₃Fe, and also in the intermetallide Ni₃Al. Features are observed in the local deformation of the crystal lattice defects near equilibrium (in terms of internal energy), and the principle difference in the state of the atomic surroundings of the examined plane defects is shown. In alloys of Cu₃Au and Ni₃Fe, calculations are done for different values of the long-range order parameter. A difference is detected in the variation of the energy of formation of superstructure twinning stacking faults in alloys of Cu₃Au and Ni₃Fe with the long-range order parameter. This difference correlates with experimental observation of the properties when varying the temperature in the alloys.Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 11, pp. 31–36, November, 1987.     

Atomic configuration of antiphase boundaries in alloys

Computer simulation methods in the approximation of pairwise interatomic Morse potentials are used to calculate the atomic configurations and the energy of formation of 1/2 <110> {111} antiphase boundaries in ordered Cu₃Au and Ni₃Fe alloys. Atomic displacements result in considerable smearing of the first five planes closest to an antiphase boundary and a slip of atomic planes. These effects substantially reduce the energy of formation of antiphase boundaries. The influence of the size factor on the atomic configuration on the antiphase boundaries is discussed.Translated from Izvestiya Vysshykh Uchebnykh Zavedenii, Fizika, No. 2, pp. 43–47, February, 1985.In conclusion, the authors express their thanks to A. I. Tsaregorodtsev for useful discussion of this work.     

Band structures of Ni3Pt and NiPt3

The results of self-consistent, spin-polarized LMTO band structure calculations are shown for the compounds Ni₃Pt and NiPt₃, ofL12 (Cu₃Au) structure. Lattice constants are reported together with bulk moduli, and the electronic structure is studied in relation to magnetism in both cubic compounds. Covalent magnetism is shown to act against the magnetization in Ni₃Pt.     

[001] Twist boundaries in Cu3Au for T ∈ 0 K

Four different [001] twist boundaries in Cu₃Au spanning a wide range of the rotation angle are investigated for temperatures below the bulk order-disorder transition temperature. All the boundaries show almost identical behavior for the plane averaged stoichiometry and the order parameter at a given temperature. Within the accuracy of the calculations no segregation of either Cu or Au is observed to the boundary. At the boundary and below the transition temperature there is a layer which is more disordered than the rest of the crystal, and its width increases as the bulk order-disorder transition temperature is approached. This indicates wetting phenomena, which are in agreement with the experimental and theoretical results on other boundaries.     

B改善单晶和多晶Ni3Al合金力学性能的微观机制

通过测量Ｂ含量从０．００至２．２２ａｔ％的单晶和多晶Ｎｉ₃Ａｌ合金的正电子寿命谱，研究了单晶和多晶Ｎｉ₃Ａｌ合金中的微观缺陷和电子结构。结果表明，多晶Ｎｉ₃Ａｌ合金晶界中存在着开空间大于空位的缺陷。晶界缺陷处参与形成Ｎｉ－Ｎｉ和Ｎｉ－Ａｌ键的价电子浓度比基体或位错处的低，晶界是结合力弱化区域。偏聚到Ｎｉ₃Ａｌ合金缺陷上的Ｂ与缺陷处的Ｎｉ或Ａｌ原子形成强的共价键而增强了这些地方的结合力。以间隙方式固溶到Ｎｉ_{3< 关键词：}     

Some regularities of the fracture of ordered alloys based on Ni3Fe

Some regularities of the fracture of ordered polycrystals of the alloys Ni₃Fe, Ni₃(FeMn), Ni₃FeAl), Ni₃(FeCr), Ni₃(FeCr) are studied. The alloys Ni₃Fe, Ni₃(FeMn), and Ni₃(FeAl) possess low plasticity in the ordered state at the test temperatures T < 100 °C. In the 100–200 ° C temperature range a brittleness-viscosity transition is detected which is analogous to that observed in body centered cubic (BCC) metals and alloys. The transition from the brittle into the plastic state is not accompanied by a change in the metallographic picture of slip. The distinguishing peculiarity of the strain at elevated temperatures is the significant displacement of the grains along the boundaries. The temperature band of the transition from the brittle into the plastic state of ordered alloys in the tempered state (tempering from a temperature below the temperature of the order-disorder transformation) is observed at tempering temperatures above 450 °C (tests at room temperature). The results obtained permit the assumption that a reduction in the plasticity in ordering alloys based on Ni₃Fe is caused by segregation of the impurities along the grain boundaries.Translated from Izvestiya Vysshikh Uchebnykh Zavedenii Fizika, No. 6, pp. 35–41, June, 1971.     

The Electronic Structure of Pristine and Doped (100) Tilt Grain Boundaries in SrTiO3

To understand the electronic properties of doped grain boundaries, we reviewed the atomic scale techniques currently available to study the electronic structure at pristine SrTiO₃ grain boundaries. The knowledge gained from the pristine boundaries is used to interpret experimental and theoretical results from a Mn doped 5 SrTiO₃ grain boundaries. Mn atoms are shown to preferentially substitute at specific Ti sites at the grain boundary core. Furthermore, the formal oxidation state of the Mn atoms at the grain boundary core was found to be reduced compared to the Mn atoms substituting for Ti in the bulk. This change of valence did not, however, significantly affect the atomic structure of the grain boundary, as determined by Z-contrast imaging and electron energy-loss spectroscopy, which revealed similar fine-structure features at both the doped and pristine grain boundary. We conclude, therefore, that composition and atomic structure have different effects on the local electronic structure and should be treated separately in any segregation and electrical conductivity models for grain boundaries.     

Atomic configurations of antiphase boundaries IN Lla superlattice alloys: APB of 1/2 <110> {110} type

An antiphase boundary of 1/2 <100> {110} type in equilibrium with atomic displacements is examined, such as occurs in an ordered alloy with Ll₂ superlattice. The effects from discrepancies in the atomic radii are evaluated along with those from differences in atomic interaction in a parallel simulation of the lattice states near planar defects in ordered Cu₃Au and Ni₃Fe. It is found that there are substantial differences in the local deformations at these boundaries by comparison with other types of planar defect: there are parallel planes involving compression and stretching together with oscillating atomic displacements perpendicular to the boundary, which die away at the eighth plane from the APB. It is found that the region of local deformation out to which the continuum theory of elasticity does not apply extends to ten planes of {110} type.Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 7, pp. 49–52, July, 1987.     

Atomic structure of grain boundaries in YBa2Cu3O7-δ as observed by Z-contrast imaging

Determination of the atomic structure of grain boundaries is the key to fundamental understanding of the critical current density in polycrystalline superconductors. High-resolution images with incoherent characteristics, obtained using a high-angle annular detector on an atomic resolution scanning transmission electron microscope, are used to study the atomic arrangements of these technologically important boundaries. The incoherent Z-contrast images do not experience contrast reversals with defocus or sample thickness and display no Fresnel Fringe effects at boundaries. Observed rigid shifts of atomic columns at grain boundaries are independent of sample thickness and objective lens defocus. These characteristics allow unambiguous and intuitive interpretations of the generated images. We find the atomic structures at grain boundaries in YBa₂Cu₃O_7-δ are strongly influenced by the strong tendency of this compound to exist only as complete unit cells terminated at {001} and {100} planes. The weak-link behavior associated with high-angle grain boundaries may follow from this structure in which there is no clear connection between the {100} facets of adjacent grains. Symmetric grain boundaries where adjacent grains share a common boundary plane have also been observed in YBa₂Cu₃O_7-δ. In these boundaries partial structural coupling of the grains is maintained. There is evidence that these two boundary forms produce junctions with very different superconducting properties.     

合金元素Zr韧化不同计量比Ni3Al合金的微观机制

利用正电子湮没技术（PAT）测量了不同化学计量比二元Ni3₃Al合金及不同Zr含 量Ni3₃Al合金的正电子寿命谱，并估算了合金基体和晶界缺陷处的自由电子密度.结果表明，二元Ni77₇₇Al23₂₃合金的基体和缺陷态的自由电子密度都比二元 Ni74₇₄Al26₂₆合金的高. Ni3₃Al合金晶界缺陷处开空间大于Ni空位或Al空位的开空间，晶界缺 陷处的自 关键词： 3Al合金')" href="#">Ni3₃Al合金 微观机制 自由电子密度 韧化     

Grain Structure of Ni3Mn Alloy Ordered in Annealing

The grain boundary ensembles in Ni₃Mn alloy with L1₂ superstructure and different manganese content were investigated. It was found that the process of atomic ordering is accompanied by the migration of grain boundaries. The presence of oxygen atoms in solid solution and oxide particles at the grain bound- aries hinders the formation of the long-range atomic order in the crystalline lattice and migration of grain boundaries.     

Bi，Sb合金化对AZ91镁合金组织、性能影响机理研究

利用大角重位点阵模型建立了AZ91镁合金α相［0001］对称倾斜晶界原子结构模型，应用实空间的连分数方法计算了Mg合金的总结构能，合金元素引起的环境敏感镶嵌能及原子间相互作用能，讨论了主要合金元素Al及Bi，Sb在AZ91中的合金化行为.计算结果表明，Al，Bi，Sb固溶于α相内或晶界区使总结构能都降低，起到固溶强化作用；合金元素在AZ91α相内趋于均匀分布，在晶界区易占位于三角椎上部.AZ91镁合金中加入Bi或Sb时，Bi或Sb比Al容易偏聚于晶界，从而抑制了Al在晶界的偏聚，促进基体中连续的Mg₁₇Al₁₂相的析出，提高AZ91合金室温性能； AZ91合金中(α相内和晶界区)主要合金元素Al和微加元素Bi，Sb都能够形成有序相Mg₁₇Al₁₂，Mg₃Bi₂或Mg₃Sb₂，且在晶界区形成的量大.Bi，Sb加入AZ91合金中，由于Bi，Sb抑制Al在晶界的偏聚，晶界区主要析出相为Mg₃Bi₂或Mg₃Sb₂，提高镁合金高温性能. 关键词： 电子理论 合金化 晶界偏聚 镁合组织与性能     

Effect of atomic ordering on the role of grain boundaries in the plastic deformation of Ni<Subscript>3</Subscript>Fe alloy

The structure of dislocations and the defect structure of grain boundaries and their parameters in Ni₃Fe alloy with short-range order (SRO) and long–range order (LRO) at different stages of plastic deformation are studied by means of transmission diffraction electron microscopy using thin foils and replicas. It is found that atomic ordering reduces the Σ3 twins plasticizing effect, increases the density of grain boundary defects, slows their annihilation during deformation, and intensifies the microstrains at the triple junctions of grain boundaries.     

Investigation of changes in the order parameters near antiphase boundaries in the Cu<Subscript>3</Subscript>Au alloy

Investigation of the specific features of order-disorder structural phase transitions in ordering alloys in the presence of antiphase boundaries of conservative and nonconservative types has been performed in a computer experiment by the example of the model Cu₃Au alloy. The distributions of the long-range and short-range order parameters in the planes parallel to antiphase boundaries have been obtained by the Monte Carlo method for different temperatures. The mechanisms of disordering near conservative and nonconservative boundaries in ordering alloys are revealed. It is shown that the effect of diffusion of superstructural parameters is significant near nonconservative antiphase boundaries in comparison with conservative boundaries. Obviously, nonconservative boundaries can make a relatively large contribution to the effect of positive temperature dependence of the yield strength of ordering alloys with the L1₂ superstructure.     

Effect of alkali leaching on the surface structure of Ni3Al catalyst

The surface structure of the alkali-leached single-phase Ni₃Al powder was investigated by X-ray diffraction, BET (Brunauer-Emmett-Teller) surface area analysis, electron microscopy, X-ray photoelectron spectroscopy, and temperature-programmed reduction. It was found that fine Ni particles of several nm in diameter were formed on the outer surface layer of the Ni₃Al powder after the alkali leaching process. The surface of the Ni particles was covered with a thin layer of Ni oxides and hydroxide, Ni₂O₃, NiO and Ni(OH)₂, and these Ni oxides and hydroxide can be easily reduced by hydrogen to the metallic nickel that is catalytically active. The inside of the Ni₃Al powder remained as the original Ni₃Al ordered structure after alkali leaching. Having heat resistant properties, the Ni₃Al phase can serve as a support of the fine Ni particles and provide the structural and thermal stabilities to the fine Ni particles.