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1.
The generalized-stacking-fault energies are calculated to illustrate the dissociation of〈c+a〉dislocation on pyramidal I plane in magnesium.The c surfaces of f10 "11g plane and its adjacent planes f30" 34 g and f30 "32g are presented using Liu embedded-atom-method potential method,and one possible dissociation path of 1=3h11" 23 i dislocation on f10 "11g plane with minimum energy is predicted.Meanwhile,another two reasonable dissociation paths of 1=3h11" 23 i dislocation successively on f30 "34g and f30" 32 g planes are also proposed.Moreover,based on molecular dynamics simulations of magnesium single crystals under c-axis compression,the possible slip path is further examined and discussed.  相似文献   

2.
Compression experiments have been performed at high temperatures for single crystals of TiSi2 with the C54 (oF24) structure. Compression axes chosen are -, b- and c-axes, and intermediate directions between a- and c-axes, and b- and c-axes. Based on the slip line observation and the geometrical consideration, it has been concluded that one of the three slip systems, (001)[110], ( 10)[130] and (0 1)[011], is activated depending on the compression axis; in the former two systems dislocations are assumed to be dissociated into superpartials, i.e. 1/2[1101→1/3[100]1+1/6[130] and 1/2[130]→3 × 1/6[130]. The (001)[110] slip is active at room temperature and the other two slip systems are active only above 1000 K. The thermal-activation analysis of the plastic deformation has shown that the deformation is controlled by the Peierls mechanism for the three slip systems; the total activation enthalpy is 1.5 eV for the (001)[110] slip and 4–5 eV for the ( 10)[130] and (0 1)[011] slips. An asymmetry of the Peierls potential is suggested for the (3 0)[130] slip.  相似文献   

3.
Molecular dynamics simulation is employed to study the tension and compression deformation behaviors of magnesium single crystals with different orientations.The angle between the loading axis and the basal a direction ranges from 0° to 90°.The simulation results show that the initial defects usually nucleate at free surfaces,but the initial plastic deformation and the subsequent microstructural evolutions are various due to different loading directions.The tension simulations exhibit the deformation mechanisms of twinning,slip,crystallographic reorientation and basal/prismatic transformation.The twinning,crystallographic reorientation and basal/prismatic transformation can only appear in the crystal model loaded along or near the a-axis or c-axis.For the compression simulations,the basal,prismatic and pyramidal slips are responsible for the initial plasticity,and no twinning is observed.Moreover,the plastic deformation models affect the yield strengths for the samples with different orientations.The maximum yield stresses for the samples loaded along the c-axis or a-axis are much higher than those loaded in other directions.  相似文献   

4.
A new compound CePt2+xSb2−y (x = 0.125, y = 0.25) was synthesized by arc-melting of the elements. The chemical and structural characterizations were carried out at room temperature on as-cast samples using X-ray diffractometry, metallographic analysis and EDS-microanalysis. According to the results of X-ray single crystal diffraction this antimonide crystallizes in I4cm space group (no. 108), Z = 32, ρ = 12.19 Mg/m3, μ = 89.05 mm−1 (a = 12.5386(3) Å, c = 21.4692(6) Å (crystal I) and a = 12.5455(2) Å, c = 21.4791(5) Å (crystal II)). The structure and composition were confirmed by powder X-ray diffraction (a = 12.4901(2) Å, c = 21.3620(4) Å) and EDS-microanalysis respectively. Isotypic compounds were observed with La and Pr from X-ray powder diffraction of as-cast alloys at room temperature (a = 12.6266(4) Å, c = 21.4589(6) Å for LaPt2+xSb2−y and a = 12.5184(5) Å, c = 21.4178(7) Å for PrPt2+xSb2−y). The CePt2+xSb2−y structure is derived from CaBe2Ge2 (a = 2a0 − 2b0, b = 2a0 + 2b0, c = 2c0) and comprises a new atomic arrangement with both vacancy on 4(b) pyramidal site and substitution of antimony atoms (X) by platinum (B) in the B–XX–B layers (referring to the subcell structure) forming two B––1/2B1/2XX–3/4B and two X–BB–X layers per cell. The structure of CePt2+xSb2−y is compared with those reported before for URh1.6As1.9 and CeNi1.91As1.94.  相似文献   

5.
Ternary R3Pd4Ge4 samples (R=Nd, Eu, Er) were investigated by means of X-ray single crystal (four circle diffractometer Philips PW1100, MoK radiation) and powder diffraction (MX Labo diffractometer, CuK radiation). The Er3Pd3.68(1)Ge4 compound belongs to the Gd3Cu4Ge4 structure type, space group Immm, a=4.220(2) Å, b=6.843(2) Å, c=14.078(3) Å, R1=0.0484 for 598 reflections with Fo>4σ(Fo) from X-ray single crystal diffraction data. No ternary R3Pd4Ge4 compound when R is Nd or Eu was observed. The Nd and Eu containing samples appeared to be multiphase. Ternary phases observed in the Nd3Pd4Ge4 and Eu3Pd4Ge4 alloys and their crystallographic characteristics are the following: NdPd2Ge2, CeGa2Al2 structure type, space group I4/mmm, a=4.3010(2) Å, c=10.0633(2) Å (X-ray powder diffraction data); NdPd0.6Ge1.4, AlB2 structure type, space group P6/mmm, a=4.2305(2) Å, c=4.1723(2) Å (X-ray powder diffraction data); Nd(Pd0.464(1)Ge0.536(1))2, KHg2 structure type, space group Imma, a=4.469(2) Å, b=7.214(2) Å, c=7.651(3) Å, R1=0.0402 for 189 reflections with Fo>4σ(Fo) (X-ray single crystal diffraction data); Eu(Pd,Ge)2, AlB2 structure type, space group P6/mmm, a=4.311(2) Å, c=4.235(2) Å; EuPdGe, EuNiGe structure type, space group P21/c, and ternary compound with unknown structure (X-ray powder diffraction data).  相似文献   

6.
The coaddition of Zn and Ca has great potential to improve the ductility of Mg alloys. Herein, the mechanical properties of an extruded Mg-Zn-Ca solid-solution alloy were studied by quasi-in situ electron backscatter diffraction (EBSD)-assisted slip trace analysis. The dominant deformation mechanisms of the Mg-Zn-Ca alloy were studied, and the origins of enhanced ductility were systematically revealed. The results indicate that most grains deformed by basal slip. In addition, multiple non-basal slip traces were detected (particularly prismatic, pyramidal I <  a > , and pyramidal I <  c +  a > slip traces), and their activation frequency was promoted with increasing tensile strain. The enhanced participation of non-basal slip systems is believed to play a critical role in achieving homogeneous plastic deformation, thus effectively promoting the ductility of the Mg-Zn-Ca alloy. Furthermore, first-principle calculations revealed that the coaddition of Zn and Ca significantly reduces the unstable stacking fault energy for non-basal slip, which contributes to the activation of non-basal slip systems during plastic deformation.  相似文献   

7.
The pressure dependence of the elastic constants (cij) of Cr–Re alloy single crystals, containing 0.3 and 0.5 at.% Re, are reported. For 0.3 at.% Re the concentration (c) is below the triple point concentration (ct) on the (cT) magnetic phase diagram. This crystal therefore remains in the incommensurate (I) spin-density-wave (SDW) antiferromagnetic phase at all temperatures below the ISDW–paramagnetic (P) Néel transition temperature (TN). The pressure derivatives of the elastic constants, dcij/dp, were measured for the Cr+0.3 at.% Re crystal as a function of temperature through TN. The Cr+0.5 at.% Re crystal has c>ct and exhibits an incommensurate–commensurate (I–C) SDW phase transition at a temperature TIC<TN on heating. In the case of this crystal dcij/dp was studied at temperatures close to and above TIC. The acoustic mode Grüneisen parameters (γn), which quantify the lattice vibrational anharmonicity, were calculated as a function of temperature from the dcij/dp data for each crystal. These calculations indicate much larger coupling of the SDW to the long-wavelength longitudinal phonons than to the shear modes for both Cr–Re crystals. Longitudinal mode softening under applied pressure, due to strong magnetoelastic interactions between the SDW and the longitudinal acoustic phonons, in Cr+0.3 at.% Re at T<TN, gives nearly discontinuously way to extremely large mode stiffening as the crystal is heated through TN. γn in the CSDW and pressure-induced ISDW phases of the Cr+0.5 at.% Re crystal shows unusual behaviour with temperature. This is particularly so for the shear mode Grüneisen parameters which are relatively large and negative just above TIC, implying significant shear mode softening under applied pressure. γn (shear) then increases on further increasing the temperature of this crystal. In comparison, γn (shear) for both the CSDW and pressure-induced ISDW phases of other Cr alloys, with c>ct, for instance Cr–Ru and Cr–Ir alloys, is near zero, slightly positive, and remains constant with temperature. The measurements on the Cr+0.5 at.% Re crystal suggest the existence of a new phase line, separating the ISDW phase present at atmospheric pressure from that induced from the CSDW phase by applying high pressure, on the pressure–temperature magnetic phase diagrams of dilute Cr alloys with c>ct. More experimentation, particularly high pressure neutron diffraction studies, are needed to verify this point.  相似文献   

8.
Investigations of phase relations in the Ba-rich part of the In2O3–BaO(CO2)–CuO pseudo-ternary system at 900 °C have revealed the existence of new indium–copper oxycarbonate – Ba4In0.8Cu1.6(CO3)0.6O6.2. Rietveld refinement of the X-ray powder diffraction data combined with infrared studies gives evidence that this phase is a oxycarbonate crystallising in the tetragonal structure (space group I4/mmm) with unit cell parameters: a=4.0349(1) Å and c=29.8408(15) Å. In the binary part of the In2O3–BaO(CO2) system we have identified the occurrence of Ba4In2−x(CO3)1+xO6−2.5x oxycarbonate solid solution showing a crystal structure also described by I4/mmm space group, but with the unit cell parameters: a=4.1669(1) Å and c=29.3841(11) Å for x=1. The existence range of this phase, −0.153<x<0.4, includes chemical compositions of earlier found phases: Ba5In2+xO8+0.5x with 0≤x≤0.45 (known as the -solid solution), as well as the binary Ba4In2O7 phase. The crystal structures of both new oxycarbonates are isomorphic and related to n=3 member of the Ruddlesden–Popper family.  相似文献   

9.
A new ternary compound of composition LaMg2Ni has been found and investigated with respect to structure and hydrogenation properties. It crystallizes with the orthorhombic MgAl2Cu type structure (space group Cmcm, a=4.2266(6), b=10.303(1), c=8.360(1) Å; V=364.0(1) Å3; Z=4) and absorbs hydrogen near ambient conditions (<200 °C, <8 bar) thereby forming the quaternary metal hydride LaMg2NiH7. Neutron powder diffraction on the deuteride revealed a monoclinic distorted metal atom substructure (LaMg2NiD7: space group P21/c, a=13.9789(7), b=4.7026(2), c=16.0251(8) Å; β=125.240(3)°, V=860.39(8) Å3; Z=8) that contains two symmetry independent tetrahedral [NiD4]4− complexes with Ni–D bond lengths in the range 1.49–1.64 Å, and six Danions in tetrahedral metal configuration with bond distances in the ranges 1.82–2.65 Å (Mg) and 2.33–2.59 Å (La). The compound constitutes a link between metallic ‘interstitial’ hydrides and non-metallic ‘complex’ metal hydrides.  相似文献   

10.
Precise measurement of fundamental Bragg peak shifts during milling of nanocrystalline ordered B2 Fe60Al40 has allowed for the first time, the deconvolution of the 110 fundamental Bragg peak intensities of the b.c.c. disordered regions and of the ordered B2 regions from the start and before full disappearance of the latter. The evolution of the lattice parameter a0 of the b.c.c. solid solution with milling time shows two characteristics. First a jump to higher values from the initial a0 of the B2 phase, with a Δa0 change of the order of 1% corresponding to a volume per atom ΔVexpansion of about 3%. Subsequently, a0 continues to increase slowly with further milling at constant grain size D and in the absence of any B2 phase. This continuing change of a0 with further milling up to at least 180 min is attributable to a reduction of chemical short-range order (CSRO) or the number of Al–Fe heteroatomic “bonds”. The appearance of two well-defined maxima in the hyperfine field (HF) distributions derived from the Mössbauer spectra indicated the presence of two ferromagnetic environments contributing to the broadened Mössbauer resonance sextet signal. The evolution of the second component of this Mössbauer signal scales with the grain size. Using the mean grain size D derived from X-ray peak profiles and TEM pictures together with the grain boundary thickness dgb of 1.25 nm determined by Fultz et al. (J. appl. Phys., 1996, 7, 127) for b.c.c. Fe-based alloys, the fraction of grain boundary atoms ngb/ntotal was estimated and found to be consistent with the fraction of Fe atoms contributing to the lower HF component of the Mössbauer sextet signal. The grain boundary atom count using both methods confirms that grain boundaries in materials nanocrystallized by heavy deformation are nearly as dense as in the bulk.  相似文献   

11.
H. Xu  L.D. Xu  S.J. Zhang  Q. Han   《Scripta materialia》2006,54(12):2191-2196
Experiments were carried out to evaluate the effect of solute elements on grain refinement in aluminum based hypoeutectic alloys. Grain sizes of the as-cast structures were measured. The measured grain sizes were plotted vs. the undercooling parameter, P, the growth restriction factor, Q, and the solidification interval, ΔT, of the alloys. The results indicated that grain sizes decrease monotonically with increasing ΔT over the whole range of the hypoeutectic compositions whereas the relationships between the grain size and P or Q are “V” type curves.  相似文献   

12.
Mg4IrH5 and its deuteride was synthesized by the reaction of magnesium and iridium powders with hydrogen (deuterium) at high pressure (41–100 bar) and high temperature (723–783 K). The structure was determined by X-ray and neutron powder diffraction. This compound crystallizes with a new structure type with orthorhombic symmetry (space group Imma, cell parameters a = 4.8110(3) Å, b = 8.9624(6) Å, c = 10.8970(8) Å, Z = 4, hydride, T = 298 K). It contains two deuterium sites: one is disordered with an occupancy of 75% and surrounds iridium in a distorted square planar configuration with distances [Ir---D] = 1.69 Å; the other is ordered and is coordinated by magnesium in a distorted tetrahedral configuration.  相似文献   

13.
The structural relationship between the hydride phases in Ti–Mo–H solid solution system (Mo content up to 15 at% in the alloy) during dehydrogenation process under annealing has been studied by conventional and in situ X-ray powder diffraction and transmission electron microscopy (TEM) analysis. During dehydrogenation, the saturated hydrides of the Ti–Mo alloys with fcc δ-phase structure transfer into bcc β-phase at higher temperatures. An associated hydrogen concentration reduction for the δ-phase hydride is observed in the process. However, as the hydrogen concentrations decrease to certain values (H/M  1.1–1.7), the unsaturated δ-phase formed at high temperature would become unstable at lower temperature, and transfer into a tetragonal phase (denoted the -phase here). Unlike that of the -phase in Ti–H system, the phase transition does not occur for the saturated δ-phase with hydrogen concentration close to the stoichiometric limit. The hydrogen concentration of this -phase hydride is in between that of the tetragonal γ and -phase in Ti–H system, but more close to the γ-phase. The occurrence region of this -phase expands along with the increase of the Mo content in the alloys. The phase has a lattice similar to that of the -phase in Ti–H system with corresponding fct unit-cell c/a < 1.  相似文献   

14.
The crystal structure of the monoclinic phase η-Al11Cr2 of the space group C2/c, a ≈ 1.76 nm, b ≈ 3.05 nm, c ≈ 1.76 nm, β ≈ 90° [L.A. Bendersky, R.S. Roth, J.T. Ramon, D. Shechtman, Metall. Trans. A 22A (1991) 5] has been determined by single-crystal X-ray diffraction. The structure model, refined to a final R value of 0.0441, has the composition of Al83.8Cr16.2. a = 1.77348(10) nm, b = 3.04555(17) nm, c = 1.77344(10) nm, monoclinic angle β = 91.0520(12)°. There are 80 (66Al + 14Cr) independent atomic positions in a unit cell, of which all Cr atom sites and 8 Al atom sites have icosahedral coordination. These icosahedra are interconnected forming icosahedral chains along , (1 0 1) icosahedral layer blocks as well as a three-dimensional icosahedral structure.  相似文献   

15.
Due to their unique precipitation behavior, magnesium-rare earth (Mg-RE) alloys exhibit excellent strength and high thermal stability. However, owing to the negative blocking effect of precipitation on dislocation slipping, the plasticity and ductility of Mg-RE alloys become deteriorate after aging treatment. In this work, a novel strategy to improve the combination of strength and ductility by designing a laminate heterostructured Mg alloy is proposed. High-pressure torsion (HPT) processing is employed to fabricate a clean and well-bonded interface between MgGdYAg and MgAg alloys. The two alloys have huge differences in precipitation hardening, and ductility is improved due to two facts. For one thing, the density of the second phases in the MgAg alloy is much lower than that of MgGdYAg alloy; for another, the non-basal 〈c + a〉 slipping is continuously activated during deformation. Through this mechanism, the uniform elongation of the heterostructured MgAg/MgGdYAg/MgAg alloy is improved to 7.1%.  相似文献   

16.
Structural studies were performed for the ternary RIr3B2 compounds (R=Ce and Pr) from as cast samples. The crystal structure of the ternary boride CeIr3B2 (CeCo3B2 structure type, space group P6/mmm, a=5.520(3) Å, c=3.066(2) Å, Z=1, V=80.91 Å3, ρx=15.154 g cm−3) was refined to R1=0.0470, wR2=0.1240 from single-crystal X-ray diffraction data. The new ternary boride PrIr3B2 was found to be isostructural with the CeIr3B2 compound. Its lattice parameters a=5.5105(2) Å, c=3.1031(1) Å were obtained from a Rietveld refinement of X-ray powder diffraction data.  相似文献   

17.
Single crystals of KCr0.8Al0.2Mo2O8 were prepared and investigated by the X-ray diffractometer technique. It shows a structure type related to trigonal KAIMo2O8, monoclinic NaCrMo2O8 or orthorhombic KInMo2O8, space group C2h6C2/c; a=17.445 Å, b=5.649 Å, c=8.997 Å, β=119.37°; Z=4. KCr0.8Al0.2Mo2O8 is characterized by isolated MoO4 tetrahedra, isolated (Cr/Al)O6 octahedra and a distorted square antiprism around K+. The crystal structure is discussed with respect to those of related compounds.

Zusammenfassung

Einkristalle von KCr0.8Al0.2Mo2O8 wurden synthetisiert und mit Vierkreisdiffraktometertechnik röntgenographisch untersucht. Sie zeigen einen mit trigonal-KA1Mo2O8, monoklin-NaCrMo2O8 oder orthorhombisch-KlnMo2O8 verwandten Strukturtyp, Raumgruppe C2h6C2/c; a=17,445 Å, b=5,649 Å, c=8,997 Å, β=119,37°; Z=4. KCr0.8Al0.2Mo2O8 zeichnet sich durch isolierte MoO4-Tetraeder, isolierte (Cr/Al)O6-Oktaeder und ein verzerrtes quadratisches Antiprisma um K+ aus. Die Kristallstruktur wird mit solchen verwandter Verbindungen diskutiert.  相似文献   


18.
Four new ternary iridium phosphides were prepared by reaction of the elements at 900–1100 °C. Their structures were determined by means of single-crystal X-ray methods. EuIrP (a = 6.272(1) Å) and BaIrP (a = 6.531(1) Å) crystallize in a SrSi2-type derivative structure (LaIrSi-type structure; P213; Z = 4). EuIr2P2 (a = 6.671(1), c = 7.055(1) Å) and SrIr2P2 (a = 6.693(1), c = 7.061(1) Å) form a new structure (P3221; Z = 3). All the P atoms and half of the Ir atoms build up a three-dimensional framework with the Eu(Sr) atoms and the remaining Ir atoms in the cavities. The latter atoms form threefold screws along [001] with short Ir---Ir distances. Magnetic measurements of EuIrP and EuIr2P2 show that europium is divalent in both compounds.

Zusammenfassung

Vier neue ternäre Iridiumphosphide wurden durch Umsetzung der Elemente bei 900–1100 °C dargestellt. Die Bestimmung der Strukturen erfolgte mit Röntgen-Einkristallmethoden. EuIrP (a = 6,272(1) Å) und BaIrP (a = 6,531(1) Å) kristallisieren in einer Besetzungsvariante der SrSi2-Struktur (LaIrSi-Typ; P213; Z = 4). EuIr2P2 (a = 6,671(1), c = 7,055(1) Å) und SrIr2P2 (a = 6,693(1), c = 7,061(1) Å) bilden eine neue Struktur (P3221; Z = 3). Die P- sowie die Hälfte der Ir-Atome sind miteinander zu einem dreidimensionalen Gerüst verknüpft, in dem sich schraubenförmige Kanäle entlang [001] erstrecken. Diese werden von den Eu(Sr)- sowie den restlichen Ir-Atomen besetzt, wobei letztere in Form regulärer 3-zähliger Schrauben mit kurzen Ir---Ir-Abständen angeordnet sind. Magnetische Messungen an EuIrP und EuIr2P2 zeigen, daβ Europium in beiden Verbindungen zweiwertig vorliegt.  相似文献   


19.
The system (1−x)FeIn2S4xFeIn2Se4 has been investigated by X-ray powder methods. The subsolidus phase diagram is constructed in the temperature interval 600–1000°C. The spinel type FeIn2S4 exhibits a phase width up to the composition FeIn2S3Se and the layered FeIn2Se4 is formed for 1≥x≥0.65. A new layered compound is formed for 0.55≥x≥0.4 which crystallizes at temperatures below 850°C in an -FeGa2S4 structure with a=363.6 pm and c=1207.1 pm (x=0.5) for the hexagonal cell and at higher temperatures in the MgAl2S4-type with a=393.9 pm and c=3843.2 pm (x=0.5) for the hexagonal cell. Both structures have been refined by the Rietveld-method. All phase boundaries are nearly independent from temperature.  相似文献   

20.
Two novel polyphosphides, NaP5 and CeP5, were prepared in a BN crucible by the reaction of elemental components under a high pressure of 3 GPa at 800–950 °C. The X-ray structural analysis showed that NaP5 crystallizes in an orthorhombic space group Pnma with a=10.993(2) Å, b=6.524(1) Å, c=6.903(1) Å, Z=4 and CeP5 in the monoclinic group P21/m with a=4.9143(5) Å, b=9.6226(8) Å, c=5.5152(4) Å, β=104.303(6)°, Z=2. The crystal structure of NaP5 consists of a three-dimensional framework 3[P5]1− constructed by P---P bonds among four crystallographically inequivalent phosphorus sites, with large channels hosting the sodium cations, while CeP5 is a layered compound containing 2[P5]3− polyanionic layers that are separated by Ce3+ ions. NaP5 exhibits the diamagnetic behavior, while the temperature-dependent magnetic susceptibility of CeP5 essentially follows the Curie–Weiss law.  相似文献   

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