Characterization of lattice defects for L12–Ni3Al involving the ordering process via the microscopic phase field method

The quantitative and temporal-evolutional advantages of the microscopic phase field are used to study the lattice defects of the L1₂–Ni₃Al(γ′) phase in a ternary Ni–Al–V system. The temporal evolutional process of the occupancy of each individual atom conforms to classical nucleation processes, where the occupancy is constant at the incubation period, and then fluctuates up or down during segregation and equilibrium at the coarsening period. The α sublattice of the L1₂ structure is almost completely occupied by regular Ni_Ni with a small amount of antisite defect Al_Ni and the substitutional defect V_Ni at the equilibrium state. By sharp contrast, the β sublattice is predominantly occupied by regular Al_Al, as well as the non-negligible antisite defect Ni_Al and substitutional defect V_Al. Regular atoms have a negative correlation with temperature; hence, the defects are positive. By comparison, the β sublattice, which accommodates most of the defects in Ni₃Al, is more sensitive to temperature than the α sublattice. The results are generally in line with comparisons reported by other scientists.     

微观相场法模拟Ni75Al5.3V19.7 中L12和D022结构反位缺陷的演化

运用微观相场法研究Ni₇₅Al_5.3V_19.7合金沉淀过程中L1₂结构和D0₂₂结构反位缺陷发现：在沉淀初期,L1₂结构反位缺陷Al_Ni,V_Ni,Ni_Al,D0₂₂结构反位缺陷V_Ni,Al_Ni关键词： 微观相场 反位缺陷 L1₂结构')" href="#">L1₂结构 D0₂₂结构')" href="#">D0₂₂结构     

Antisite defect types and temporal evolution characteristics of D0<Subscript>22</Subscript>-Ni<Subscript>3</Subscript>V structure: Studied by the microscopic phase field

Microscopic phase field simulation is performed to study antisite defect type and temporal evolution characteristic of D0₂₂-Ni₃V structure in Ni₇₅Al _x V_25−x ternary system. The result demonstrates that two types of antisite defect V_Ni and Ni_V coexist in D0₂₂ structure; however, the amount of Ni_V is far greater than V_Ni; when precipitates transform from D0₂₂ singe phase to two phases mixture of D0₂₂ and L1₂ with enhanced Al:V ratio, the amount of V_Ni has no evident response to the secondary L1₂ phase, while Ni_V exhibits a definitely contrary variation tendency: Ni_V rises without L1₂ structure precipitating from matrix but declines with it; temporal evolution characteristic and temperature dependent antisite defect V_Ni, Ni_V are also studied in this paper: The concentrations of the both defects decline from high antistructure state to equilibrium level with elapsed time but rise with elevated temperature; the ternary alloying element aluminium atom occupies both α and β sublattices of D0₂₂ structure with a strong site preference of substituting α site. Supported by the National Natural Science Foundation of China (Grant Nos. 50671084 and 50875217), the Doctorate Foundation of Northwestern Polytechnical University of China (Grant No. CX200806), the China Postdoctoral Science Foundation Funded Project (Grant No. 20070420218), and the Natural Science Foundation of Shaanxi Province of China     

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.     

A phase-field study of the aluminizing of nickel

A quantitative phase-field approach for multiphase systems that is based upon CALPHAD free energies is used to model the aluminization of nickel wires, wherein vapour-phase alloying is used to deposit Al on the surface of the Ni wire and then the wire is annealed so that to remove all Al gradients and achieve a homogenous Ni-Al alloy. Both processes are modelled and numerical results are compared with experiments. It is found that the kinetics of both processes is controlled by bulk diffusion. During aluminization at 1273 K, formation and growth of intermetallics, Ni₂Al₃ NiAl and Ni₃Al, are strongly dependent on the Al content in the vapour phase. Ni₂Al₃ growth is very fast compared with NiAl and Ni₃Al. It is also found that an intermediate Al content in the vapour phase is preferable for aluminization, since the Ni₂Al₃ coating thickness is difficult to control. Ni₂Al₃ is found to disappear in a few minutes during homogenization at 1373 K. Thereafter, the NiAl phase, in which the composition is highly non-uniform after aluminization, continues growing until the supersaturation in this phase vanishes. Then, NiAl coating disappears concomitantly with the growth of Ni₃Al, which disappears thereafter. Finally, the Al concentration profile in Ni(Al) homogenizes.     

Electron microscopic study on interfacial characterization of electroless Ni-W-P plating on aluminium alloy

The interface between electroless plating Ni-W-P deposit and aluminium alloy (Al) matrix at different temperature heated for 1 h was studied using transmission electron microscope. The results show that the interface between as-deposited Ni-W-P deposit and Al matrix is clear. There are no crack and cavity. The bonding of Ni-W-P deposit and Al matrix is in good condition. The Ni-W-P plating is nanocrystalline phase (5-6 nm) in diameter. After being heated at 200 °C for 1 h, the interface of Ni-W-P deposit and Al matrix is clear, without the appearance of the diffusion layer. There exist a diffusion layer and educts of intermetallic compounds of nickle and aluminium such as Al₃Ni, Al₃Ni₂, NiAl, Ni₅Al₃ and so on between Ni-W-P deposit and Al matrix after being heated at 400 °C for 1 h.     

Point-defect properties of and sputtering events in the {001} surfaces of Ni3Al I. Surface and point-defect properties

Constant-area and fully relaxed molecular dynamics methods are employed to study the properties of the surface and point defects at and near {001} surfaces of bulk and thin-film Ni, Al and Ni₃Al respectively. The surface tension is larger than the surface energy for all {001} surfaces considered in the sequence: Al (1005?mJ?m^?2)<?Ni₃Al (mixed Ni–Al plane outermost, 1725?mJ?m^?2)<?Ni₃Al (all-Ni-atoms plane outermost, 1969?mJ?m^?2)<?Ni (1993?mJ?m^?2). For a surface of bulk Ni₃Al crystal with a Ni–Al mixed plane outermost, Al atoms stand out by 0.0679?Å compared with the surface Ni atoms and, for the all-Ni-atoms surface, Al atoms in the second layer stand out by 0.0205?Å compared with Ni atoms in the same layer. Vacancy formation energies are about half the bulk values in the first layer and reach a maximum in the second layer where the atomic energy is close to the bulk value but the change in embedding energy of neighbouring atoms before and after vacancy formation is greater than that in the bulk. Both the vacancy formation energy and the surface tension suggest that the fourth layer is in a bulk state for all the surfaces. The formation energy of adatoms, antisite defects and point-defect pairs at and near {001} surfaces of Ni₃Al are also given.     

Ductile Bulk Aluminum-Based Alloy with Good Glass-Forming Ability and High Strength

Based on a new approach for designing glassy alloy compositions, bulk Al-based alloys with good glass-forming ability （GFA） are synthesized. The cast Al86Si0.5Ni4.06Co2.94 Y6Sc0.5 rod with a diameter of i mm shows almost fully amorphous structure besides about 5% fcc-Al nucleated in the center of the rod. The bulk alloy with high Al concentration exhibits an ultrahigh yield strength of 1.18 GPa and maximum strength of 1.27 GPa as well as an obvious plastic strain of about 2.4% during compressive deformation. This light Al-based alloy with good GFA and mechanical properties is promising as a new high specific strength material with good deformability.     

Electronic structure and energy ratios of Ni<Subscript>3</Subscript>Al clusters in TiNi nanoparticles with an impurity Al atom

The scattered-wave method is used to calculate electron spectra of central Ni ₈Ti, Ti₈Ni, and Ti ₈Al nanoclusters in nanoparticles of (Ni ₂₆Ti₆₄) Al₁ and (Ti ₂₆Ni₆₄) Al₁ alloys in the B2 structure. The single Al atom is shown to have a better chance for accommodation on the titanium sublattice because of high binding energy. __________ Translated from Izvestiya Vysshykh Uchebnykh Zavedenii, Fizika, No. 10, pp. 67–72, October, 2005.     

Theoretical Studies on Defects of Kaolinite in Clays

Using the first-principles methods, we study the formation energeties and charge doping properties of the extrinsic substitutional defects in kaolinite. Especially, we choose Be, Mg, Ca, Fe, Cr, Mn, Cu, Zn as extrinsic defects to substitute for Al atoms. By systematically calculating the impurity formation energies and transition energy levels, we find that all group-Ⅱ defects introduce the relative shallow transition energy levels in kaolinite. Among them, MgAl has the shallowest transition energy level at 0.08 eV above the valence band maximum. The transition- elemental defects FeAl, CrAl, and MnAl are found to have relative low formation energies, suggesting their easy formation in kaolinite under natural surrounding conditions. Our calculations show that the defects CuAl and ZnAl have the high formation energies and deep transition energy levels, which exclude the possibility of their formation in natural kaolinite.     

Magnetic properties of LiNi<Subscript>0.5</Subscript>Mn<Subscript>0.47</Subscript>Al<Subscript>0.03</Subscript>O<Subscript>2</Subscript> as positive electrode for Li-ion batteries

The layered LiNi_0.5Mn_0.47Al_0.03O₂ was synthesized by wet chemical method and characterized by X-ray diffraction and analysis of magnetic measurements. The powders adopted the α-NaFeO₂ structure. This substitution of Al for Mn promotes the formation of Li(Ni_0.47²⁺Ni_0.03³⁺Mn_0.47⁴⁺Al_0.03³⁺)O₂ structures and induces an increase in the average oxidation state of Ni, thereby leading to the shrinkage of the lattice unit cell. The concentration of antisite defects in which Ni²⁺ occupies the (3a) Li lattice sites in the Wyckoff notation has been estimated from the ferromagnetic Ni²⁺(3a)–Mn⁴⁺(3b) pairing observed below 140 K. The substitution of 3% Al for Mn reduces the amount of antisite defects from 7% to 6.4–6.5%. The analysis of the magnetic properties in the paramagnetic phase in the framework of the Curie–Weiss law agrees well with the combination of Ni²⁺ (S = 1), Ni³⁺ (S = 1/2) and Mn⁴⁺ (S = 3/2) spin-only values. Delithiation has been made by the use of K₂S₂O₈. According to this process, known to be softer than the electrochemical one, the nickel ions in the (3b) sites are converted into Ni⁴⁺ in the high spin configuration, while Ni²⁺(3a)–Mn⁴⁺(3b) ferromagnetic pairs remain, as the Li⁺(3b) ions linked to the Ni²⁺(3a) ions in the antisite defects are not removed. The results show that the antisite defect is surrounded by Mn⁴⁺ ions, implying the nonuniform distribution of the cations in agreement with previous NMR and neutron experiments.     

Amorphization Induced High Magneto-Caloric Effect of Gd55Al20Ni25 Ternary Alloy

We report the amorphization induced high magneto-caloric effect （MCE） of recently developed Gd55Al15Ni30 bulk metallic glass （BMG）. The magnetic properties of the Gd55Al15Ni30 BMG are investigated in comparison with that of its crystalline counterpart. It is found that amorphization can increase the saturation magnetization and decrease the hysteresis of Gd55Al15Ni30 alloys, which indicate the possible enhancement of MCE. The magnetic entropy changes and the refrigerant capacity of the BMG as well as the crystalline samples is calculated directly from isothermal magnetic measurements. The results show the amorphization induced high MCE of the alloy and the excellent refrigerant efficiency of Gd55Al15Ni30 bulk metallic glass.     

Local melting/solidification during peritectic solidification in a steep temperature gradient: analysis of a directionally solidified Al–25at%Ni

Melting of primary Al₃Ni₂ phase and solidification of Al₃Ni peritectic phase during directional solidification of an Al–25at%Ni peritectic alloy have been investigated. In a steep temperature gradient of up to 50 K/mm and at a pulling rate of 20 μm/s, an incomplete coverage of peritectic Al₃Ni phase on the surface of the primary Al₃Ni₂ phase has been observed. Below the peritectic temperature in the presence of the incomplete coverage, melting of primary Al₃Ni₂ on the one side and solidification to the Al₃Ni peritectic phase on the other side proceed swiftly via diffusion through the interphase liquid layer. Theoretical calculations based on an incomplete-coverage-related melting/solidification model are in close agreement with the experimental measurements.     

Antisite defect types and temporal evolution characteristics of D0_(22)-Ni_3V structure:Studied by the microscopic phase field

Microscopic phase field simulation is performed to study antisite defect type and temporal evolution characteristic of D022-Ni3V structure in Ni75AlxV25-x ternary system.The result demonstrates that two types of antisite defect VNi and NiV coexist in D022 structure;however,the amount of NiV is far greater than VNi;when precipitates transform from D022 singe phase to two phases mixture of D022 and L12 with enhanced Al:V ratio,the amount of VNi has no evident response to the secondary L12 phase,while NiV exhi...     

Site Preference and Alloying Effect of Excess Ni in Ni-Mn-Ga Shape Memory Alloys

The formation energies and electronic structures of Ni-rich Ni-Mn-Ga alloys have been investigated by firstprinciples calculations using the pseudopotential plane wave method based on density functional theory. The results show that the alloying Ni prefers to occupy the Mn site directly in Ni9Mn3Ga4 and to occupy the Mn site and drive the displaced Mn atom to the Ga site in NigMn4Ga3, which is in accordance with the experimental result. According to the lattice constants and the density of states analyses, these site preference behaviours are closely related to the smaller lattice distortion and the lower-energy electronic structure when the excess Ni occupies the Mn site. The effect of Ni alloying on martensitic transformation is discussed and the enhancement of martensitic transformation temperature by Ni alloying is estimated by the calculated formation energy difference between austenite and martensite phases.     

Effect of Gd and Fe doping on magnetic properties of Al87Y5Ni8 amorphous alloy

In this paper we present and discuss magnetic properties of the Al₈₇Y₅Ni₈, Al₈₇Y₄Gd₁Ni₈, Al₈₇Gd₅Ni₈, Al₈₇Y₄Gd₁Ni₄Fe₄ and Al₈₇Gd₅Ni₄Fe₄ amorphous alloys. The examinations have been concentrated on a possible magnetic ordering at low temperatures and its modification by amorphous surroundings as well as different magnetic moment of alloying additions. It was shown that magnetic properties of the Al₈₇Y₅Ni₈ amorphous base alloy correspond to a superparamagnetic body with Ni magnetic clusters. Magnetic moment of Ni atom in amorphous aluminum matrix is found to be 0.3 μ_B that corresponds to less than 50 Ni atoms per one cluster. Gd doping of the base alloy leads to a decrease of the resultant magnetic moment of Ni clusters that can be explained by some antiferromagnetic coupling Ni-Gd and Ni-Ni within magnetic clusters.     

Effects of Interface Structures on the Application Properties of Ni/Al Clad Composite

The Ni/Al clad metal composite can be applied for the ultrasonic welding of nickel and aluminum structures for lithium-ion cell packaging. The roll bonding Ni/Al clad sheets with 0.15 mm thickness were produced and the effects of interface microstructures and phase transformation on the application properties of such composites are studied in this investigation. The results show that the interface of Ni and Al forms a jagged, interlocking pattern at the rolling state but not a metallurgical bonding. During the annealing process, the first formed Al₃Ni phase in the interface of Ni and Al is beneficial to their bonding together but the sequently formed Al₃Ni₂ phase results in the formation of cracks and the separation of the Ni/Al layers. The bonding mechanism changes to metallurgical bonding with the formation of such phases. The Ni/Al clad sheet acquires good bending endurance, stable welding strength and suitable electrical resistivity with annealing from 425 to 475°C for 1 h.     

嵌入原子法研究Ni3Al中点缺陷以及Re择优占位和集团化

基于纯金属元素Ni，Al和Re的基本物理性质，建立了一个Ni-Al-Re三元体系的分析型嵌入原子多体势.结合分子动力学计算了Ni₃Al的平衡晶格常数、弹性模量、结合能、空位形成能以及反位置缺陷形成能，并分析了Ni₃Al中点缺陷的存在形式.计算结果表明，当成分偏离理想化学配比时出现反位置缺陷.同时研究了Re在Ni₃Al中的择优占位以及Re在Ni₃Al和Ni中的集团化行为.计算结果表明，Re在Ni₃Al中优先置换Al的位置，且发现当Re原子团的尺寸接近于11?时，Re原子团的长大趋势变弱.计算结果与实验以及其他的理论计算结果相符合. 关键词： 嵌入原子势 3Al')" href="#">Ni₃Al Re 占位 集团化     

Point defects in FeAl

Summary Point defects in annealed B2-phase FeAl samples in the range 47–53 at.% Fe were studied using⁵⁷Fe M?ssbauer spectroscopy. Spectra were analyzed using local environment models according to which point defects in atomic shells close to probe atoms induce shifts in the nuclear monopole interaction. For well-annealed samples, better results were obtained assuming only the presence of Fe_Al antisite and V_Fe vacancy defects, and not of Al_Fe antisite defects. Monopole interactions of⁵⁷Fe probes on the Fe and Al sublattices having no defects in the first two shells were about +0.27 and −0.03 mm s⁻¹, respectively, with respect to Fe in alpha-Fe metal. The shifts induced by Fe_Al and V_Fe defects in the first shells of Fe probes on the Fe and Al sublattices were −0.15 and −0.24 mm s⁻¹, respectively, and, in the second shells, +0.06 and +0.011 mm s⁻¹. In addition to structural defects needed to accommodate deviations from stoichiometry, annealed samples were found to contain several percents of Fe_Al and V_Fe defects due to lattice disorder, with greater disorder in Fe-deficient alloys. Paper presented at the ICAME-95, Rimini, 10–16 September 1995.     

Mag netic properties of $$\hbox{Ni}_{13- n}\hbox{Al}_ n$$ clusters with n = 0–13

We report the magnetic properties of small Ni_13-nAl_n\hbox{Ni}_{13-n}\hbox{Al}_n clusters with n = 0–13 calculated in the framework of density functional theory. The cluster magnetic moment decreases with the sequential substitution of Ni by Al atoms, which can be attributed to a greater degree of hybridization that forces the pairing of the electrons in the molecular orbitals of Ni and Al. For Ni₇Al₆, the complete quenching of the cluster magnetic moment appears to be due to the antiferromagnetic alignment of atomic spins as revealed by the spin density plots.