γ-TiAl金属间化合物面缺陷能的分子动力学研究

运用分子动力学方法，对γ-TiAl金属间化合物的面缺陷能(层错能和孪晶能)进行了研究. 计算得到γ-TiAl不同滑移系(或孪生系)的整体堆垛层错能曲线，结果表明，γ-TiAl较一般fcc晶体结构的金属可动滑移系(孪生系)的数量减少，在外界条件下呈脆性. 研究孪生系(1/6)〈112〉{111}的弛豫的整体堆垛层错(GSF)能和整体孪晶(GTF)能曲线，对不稳定层错能γ_usf、稳定层错能γ_sf和不稳定孪晶能γ_usf值进行分析，可以预知， γ-TiAl的主要变形机理为孪生系(1/6)〈112〉{111}的孪生和普通滑移系(1/6)〈110〉{111}的滑移，以及超滑移系(1/2)〈011〉{111}的滑移. 关键词： γ-TiAl')" href="#">γ-TiAl 堆垛层错能 孪晶能 分子动力学     

First-principles density functional theory study of generalized stacking faults in TiN and MgO

In this paper, the generalized stacking fault (GSF) energies in different slip planes of TiN and MgO are calculated using highly reliable first-principles density functional theory (DFT) calculations. During DFT calculations, the issue of different ways to calculate the GSF energetics in ceramic materials containing more than one element was addressed and applied. For 〈1?1?0〉/{1?1?1} slip, a splitting of saddle point in TiN was observed. For 〈1?1?2〉/{1?1?1} slip, a stable stacking fault at a₀/3〈1?1?2〉 displacement was formed in TiN. For synchroshear mechanism where the slip was accompanied by a cooperative motion of the interfacial nitrogen atoms within the slip plane, a second stable stacking fault was formed at a₀/6〈1?1?2〉 displacement. The energy barrier for the shuffling of nitrogen atoms from one state to another is calculated to be 0.70 eV per atom. In contrast, such features are absent in MgO. These differences highlight the influence of complex bonding nature (mixed covalent, ionic, and metallic bondings) of TiN, which is substantially different than that in MgO (simple ionic bonding) on GSF shapes.     

Effect of isotropic stress on dislocation bias factor in bcc iron: an atomistic study

The effect of externally applied stress on the dislocation bias factor (BF) in bcc iron has been studied using a combination of atomistic static calculations and finite element integration. Three kinds of dislocations were considered, namely, a₀/2〈1 1 1〉{1 1 0} screw, a₀/2〈1 1 1〉{1 1 0} edge and a₀〈1 0 0〉{0 0 1} edge dislocations. The computations reveal that the isotropic crystal expansion leads to an increasing or constant dislocation bias, depending on the Burgers vector and type of dislocation. On the other hand, compressive stress reduces the dislocation bias for all the dislocations studied. Variation of the dislocation BF depending on dislocation type and Burgers vector is discussed by analysing the modification of the interaction energy landscape and the capture efficiency values for the vacancy and self-interstitial atom.     

Dislocation motion on octahedral and cube planes in Fe 3 Ge polycrystals

An intermetallic compound of L1₂ ordered Fe₃Ge was examined by compression in bulk at various temperatures and by semi-in-situ compression of a thin foil at room temperature. This alloy is known to show monotonic decrease in yield strength being quite different from the other well-known L1₂ intermetallics. It is shown by stereomicroscopy, Burgers vector analyses and semi-in-situ experiments that ?112? types of slips along the {111} faults may contribute to generate glide dislocations on {001} planes, which eventually act as multiplication sources for the cube slips to govern the essential part of the macroscopic deformation. The yield strength is confirmed to decrease monotonically up to 500?K and rapidly upon approaching the L1₂→D0₁₉ transformation temperature with a drastic increase in the strain rate sensitivity. The strengthening mechanism in this dual phase alloy of Fe₃Ge is discussed in terms of dislocation motion on both octahedral and cube planes by analysing the results of TEM observations with the information of Schmidt factors.     

Dislocations in Fe-3% Si alloy single crystals deformed at a higher rate

The method of etching dislocations is used to study the distribution of dislocations and twins in Fe-3% Si alloy single crystals prepared from the melt after plastic deformation with higher speed. The crystals are deformed by twinning in the 〈111〉 directions along the {112} planes and by slip in the 〈111〉 directions along the {110} planes. The results prove that the dislocations causing plastic deformation move in the {110} planes during both fast and slow deformation. The difference in the slip surfaces during fast and slow deformation is explained by the different number of cross slips per unit dislocation path.     

Ferromagnetic properties of cyclically deformed Fe3Ge and Ni3Ge

The magnetisation behaviour of cyclically deformed and non-deformed Fe₃Ge and Ni₃Ge is examined at sufficiently low temperatures below the Curie point. Despite these two intermetallics having the same L1₂ structure, they are found to show quite different behaviour in their ferromagnetic properties; the spontaneous magnetisation (M _S) remains unaffected in the former whereas it decreases notably in the latter after cyclic deformation. The origin of the difference is investigated and attributed to the difference in operative shear planes. These are mainly on {001} planes without the introduction of notable amounts of anti-phase boundary (APB) tubes in Fe₃Ge and mainly on {111} planes with the introduction of a high density of APB tubes composed of {111} APBs in Ni₃Ge. The effects of cyclic deformation on the high-field susceptibility?χ?and the coercive force (H _C) are also discussed by taking into account the dislocation distributions introduced by the {001} and {111} slips.     

On low temperature glide of dissociated 〈1 1 0〉 dislocations in strontium titanate

An elastic interaction model is presented to quantify low temperature plasticity of SrTiO₃ via glide of dissociated 〈1 1 0〉{1 1 0} screw dislocations. Because 〈1 1 0〉 dislocations are dissociated, their glide, controlled by the kink-pair mechanism at T < 1050 K, involves the formation of kink-pairs on partial dislocations, either simultaneously or sequentially. Our model yields results in good quantitative agreement with the observed non-monotonic mechanical behaviour of SrTiO₃. This agreement allows to explain the experimental results in terms of a (progressive) change in 〈1 1 0〉{1 1 0} glide mechanism, from simultaneous nucleation of two kink-pairs along both partials at low stress, towards nucleation of single kink-pairs on individual partials if resolved shear stress exceeds a critical value of 95 MPa. High resolved shear stress allows thus for the activation of extra nucleation mechanisms on dissociated dislocations impossible to occur under the sole action of thermal activation. We suggest that stress condition in conjunction with core dissociation is key to the origin of non-monotonic plastic behaviour of SrTiO₃ at low temperatures.     

Low-temperature fatigue behaviour and development of dislocation structure in aluminium single crystals with single-slip orientation

Al single crystals oriented for single slip were cyclically deformed under constant plastic strain amplitudes between 1?×?10^?3 and 5?×?10^?2 at 77?K. Al single crystals showed hardening to saturation at all applied shear stress amplitudes. The resultant cyclic stress–strain curve (CSSC) showed a stress plateau in a range of plastic strain amplitude from 2?×?10^?3 to 2?×?10^?2. Surface observation revealed that multiple slip systems were active even at the strain amplitude in the plateau region. At plastic strain amplitudes corresponding to the plateau of the CSSC, persistent slip bands (PSBs) were formed parallel to the primary slip plane. In the PSBs, well-developed dislocation walls parallel to the {100} planes were observed. The microstructure in the PSBs was explained by the fact of multiple activation of the primary and critical slip systems. The above results indicate that the high stacking fault energy of Al is an important factor affecting the fatigue behaviour even at 77?K.     

Hydrogen diffusion in the elastic fields of dislocations in iron

The effect of dislocation stress fields on the sink efficiency thereof is studied for hydrogen interstitial atoms at temperatures of 293 and 600 K and at a dislocation density of 3 × 10¹⁴ m^–2 in bcc iron crystal. Rectilinear full screw and edge dislocations in basic slip systems 〈111〉{110}, 〈111〉{112}, 〈100〉{100}, and 〈100〉{110} are considered. Diffusion of defects is simulated by means of the object kinetic Monte Carlo method. The energy of interaction between defects and dislocations is calculated using the anisotropic theory of elasticity. The elastic fields of dislocations result in a less than 25% change of the sink efficiency as compared to the noninteracting linear sink efficiency at a room temperature. The elastic fields of edge dislocations increase the dislocation sink efficiency, whereas the elastic fields of screw dislocations either decrease this parameter (in the case of dislocations with the Burgers vector being 1/2〈111〉) or do not affect it (in the case of dislocations with the Burgers vector being 〈100〉). At temperatures above 600 K, the dislocations affect the behavior of hydrogen in bcc iron mainly owing to a high binding energy between the hydrogen atom and dislocation cores.     

Remarks on the charged multiplicity of hadronic Z0(91) decays

The charged multiplicity distribution of hadronic decays of Z ⁰ from LEP and those of inclusive $e^{+}+e^{-}?ghtarrow h{?erline h} at E_{? cm}=14 {? to} 60 {? GeV}$ at E _cm = 14 to 61 GeV are analyzed using a Poisson-type distribution for photon statistics, due to Scully-Lamb. Its two parameters are expressed in terms of 〈n〉 and f ₂ = 〈n(n ? 1)〉 ? 〈n〉² of the data in order to perform no-free-parameter fits. It is found that f₂ behaves like $E_{? cm}^{a}$ with a = 2.01 ± 0.11, whereas C ₂ = 〈n ²〉/〈n〉² ～ E _cm with ΔC ₂/ΔE _cm = (1.81 ± 0.14)·10^?3.     

Angular distributions of atoms sputtered from NiAl{1 1 0} and Ni{1 0 0}

Using the laser post-ionization surface analysis technique, I have for the first time studied angular distributions of Ni and Al atoms sputtered from NiAl{1 1 0}. Emission angular distributions from Ni{1 0 0} have also been measured. I have observed preferential emissions of Ni and Al atoms along 〈1 1 1〉 and 〈1 0 0〉crystallographic directions for NiAl{1 1 0} and of Ni atoms along 〈1 1 0〉 and 〈1 0 0〉 directions for Ni{1 0 0}. The observed preferential ejections can be explained in terms of the theory of focusing-collision sequences. Because of the difference in surface binding energy between Al and Ni atoms, preferential ejection angles of Ni atoms are slightly different from those of Al atoms along the 〈1 1 1〉 ejections. For NiAl, the 〈1 1 1〉 preferential ejections were less prominent than the 〈1 0 0〉 preferential ejections and this can be related to the low efficiency of momentum transfer in Ni-Al collision sequences along 〈1 1 1〉 lattice directions. The low efficiency of momentum transfer due to the mass mismatch can also be responsible for the experimental observation that the preferential ejections in the alloy were less prominent than those in the Ni metal.     

The formation model of Ni-Cr oxides on NiCoCrAlY-sprayed coating

The atomic arrangement and distribution of oxides (Cr₂O₃, NiCr₂O₄ and NiO) on the sprayed-NiCoCrAlY coating after oxidation are analyzed. The formation and the growth model of Ni-Cr oxide phases are discussed according to the matching relationship between atoms. The outline character and a scale of spinel NiCr₂O₄ are discussed. The results show that Cr atoms can form two close-packed arrangements in the crystal plane of Cr₂O₃ perpendicular to 〈0 0 1〉 orientation. The atomic spacing in the first arrangement corresponds to double that of Ni/Ni₃Al in {1 1 1} crystal face. This suggests that Ni/Ni₃Al is the substrate for Cr₂O₃ to grow along 〈0 0 1〉 direction. The lattice mismatch between Cr₂O₃ and Ni/Ni₃Al is less than that of Al₂O₃, which indicates that Cr₂O₃ is easier to form than Al₂O₃ during the oxidation process. The atomic spacing in another close-packed arrangement of Cr₂O₃ perpendicular to 〈0 0 1〉 orientation is approximately equal to that of Ni or Cr in the plane of NiCr₂O₄ and NiO perpendicular to 〈1 1 1〉 orientation. So Cr₂O₃ can be the substrate for NiCr₂O₄ and NiO to grow in the 〈0 0 1〉 direction. NiCr₂O₄ and NiO can grow directly along the 〈1 1 1〉 orientation on each other. NiCr₂O₄ can grow outward in the planes of Cr₂O₃ perpendicular to 〈0 0 1〉 and grow inward along 〈1 1 1〉 orientation of NiO.     

Glide of dislocations in <1 1 1>{3 2 1} slip system: an atomistic study

Atomistic calculations are performed to investigate plastic slip in the <1?1?1>{3?2?1} system in body-centred cubic iron. Several modern interatomic potentials, developed over the last decade, are applied to compute the stacking fault γ-line energy in the {3?2?1} plane and the results are compared with the ab initio prediction. The applied potentials have shown strong deviations, but several potentials acquired good qualitative agreement with the ab initio data. Depending on the applied potential, the lowest value of the Peierls stress for the edge dislocation (ED) is 50 MPa (Ackland and Bacon from 1997) and the highest is 550 MPa (Dudarev and Derlet from 2005), while for the screw dislocation it is much higher, in the range 1–2 GPa. At finite temperature, however, the flow stress of the ED is found to decrease exponentially reaching a negligible value at about 200 K, irrespective of the applied potential. On the basis of the data obtained using Ackland–Mendelev potential from 2004, we conclude that the slip resistance of the <1?1?1>{3?2?1} system is in between the resistance of the <1?1?1>{1?1?0} and <1?1?1>{1?1?2} slip systems.     

Mössbauer study of the (Ru1-xFex)Sr2GdCu2O8-δ system and two of its possible impurities: SrRuO3 and Gd2CuO4

Mössbauer spectra of a series of samples of the weak ferromagnetic $ {\left( {Ru_{{1 - x}} Fe_{x} } \right)}Sr_{2} GdCu_{2} O_{{8 - \delta }} M?ssbauer spectra of a series of samples of the weak ferromagnetic system reveal the existence of three dissimilar sites where the Fe atoms can go into the structure. The M?ssbauer parameters of the three observed quadrupole doublets, together with the relative population on each site, allow the following site assignment for the iron atoms: Fe³⁺ in four-fold planar coordination at Ru sites; Fe³⁺ in five-fold pyramidal coordination also at Ru sites and Fe²⁺ or Fe³⁺ in five-fold coordination at Cu sites. This assignment implies the formation of oxygen-vacancies at the charge reservoir (the RuO₂ planes) that affect the structure and the superconducting and magnetic properties of the undoped system. Moreover, a close correlation between the oxygen content, calculated through the M?ssbauer data, and the measured cell volume is established. We also report the M?ssbauer spectra of two compounds (SrRu_0.95Fe_0.05O₃ and Gd₂Cu_0.95Fe_0.05O₄) that could be formed as impurities during the synthesis of our samples.     

Microstructure and texture evolution of strip casting 3 wt% Si non-oriented silicon steel with columnar structure

An Fe-3 wt%Si strip with columnar structure and pronounced {0 0 1}〈0 v w〉 texture was produced using a twin-roll strip caster. Then the as-cast strip was cold-rolled and annealed. The microstructure and texture evolution along the processing steps was investigated. It is found that inhomogeneous microstructure is produced in both cold-rolled and final annealed samples due to the large initial grains. The cold rolling texture is dominated by pronounced a-fiber texture and relatively strong γ-fiber texture. The final recrystallization texture is characterized by {0 0 1}〈0 1 0〉, {0 0 1}〈2 1 0〉, {1 1 0}〈0 0 1〉 texture and a slightly shifted {1 1 1}〈1 1 2〉 component. The microstructural inhomogeneity plays an important role in the texture evolution.     

Internal friction of deformed zinc single crystals

Zinc single crystals with the side in a (0001) basal plane were elongated and the internal friction measurements were carried out as a function of temperature in the mode of a flexural vibration. Two relaxation peaks were observed to appear: one at around 500°K and the other at about 570°K. Each activation energy was obtained 0.70±0.08eV and 1.01±0.06eV, respectively, by the peak shift method. The experimental results were discussed in terms of dislocations in pyramidal slip system {$\text{11}$22} 〈11$\text{2}$3〉 and twinning dislocations in the planes {$\text{1}$012} 〈10$\text{1}$1〉, respectively.     

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.     

Spontaneous magnetostriction of Y2Fe16Al compound

The structure and magnetic properties of Y₂Fe₁₆Al compound have been investigated by means of x-ray diffraction and magnetization measurements. The Y₂Fe Fe₁₆Al compound has a hexagonal Th$_{2}$Ni$_{17}$-type structure. Negative thermal expansion was found in Y₂Fe₁₆Al compound in the temperature range from 332 to 438K by x-ray dilatometry. The coefficient of the average thermal expansion is \alpha =-3.4\times 10^-5K^-1. The spontaneous magnetostrictive deformations from 293 to 427K have been calculated based on the differences between the experimental values of the lattice parameters and the corresponding values extrapolated from the paramagnetic range. The result shows that the spontaneous volume magnetostrictive deformation \textit{$\omega $}$_{\rm S}$ decreases from 5.4$\times $10^-3to near zero with temperature increasing from 293 to 427K, the spontaneous linear magnetostrictive deformation \textit{$\lambda $}$_{\rm c}$ along the $c$ axis is much larger than the spontaneous linear magnetostrictive deformation \textit{$\lambda $}$_{\rm a}$ in basal-plane in the same temperature range except near 427K.