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11.
Navida Nasir Andriy Grytsiv Gerald Giester Gerhard E. Nauer 《Journal of solid state chemistry》2010,183(3):565-574
Phase relations were established in the Sr-poor part of the ternary systems Sr-Ni-Si (900 °C) and Sr-Cu-Si (800 °C) by light optical microscopy, electron probe microanalysis and X-ray diffraction on as cast and annealed alloys. Two new ternary compounds SrNiSi3 (BaNiSn3-type) and SrNi9−xSi4+x (own-type) were found in the Sr-Ni-Si system along with previously reported Sr(NixSi1−x)2 (AlB2-type). The crystal structure of SrNi9−xSi4+x (own-type, x=2.7, a=0.78998(3), c=1.1337(2) nm; space group P4/nbm) was determined from X-ray single crystal counter to be a low symmetry derivative of the cubic, parent NaZn13-type. At higher Si-content X-ray Rietveld refinements reveal the formation of a vacant site (□) corresponding to a formula SrNi5.5Si6.5□1.0. Phase equilibria in the Sr-Cu-Si system are characterized by the compounds SrCu2−xSi2+x (ThCr2Si2-type), Sr(CuxSi1−x)2 (AlB2-type), SrCu9−xSi4+x (0≤x≤1.0; CeNi8.5Si4.5-type) and SrCu13−xSix (4≤x≤1.8; NaZn13-type). The latter two structure types appear within a continuous solid solution. Neither a type-I nor a type-IX clathrate compound was encountered in the Sr-{Cu,Ni}-Si systems.Structural details are furthermore given for about 14 new ternary compounds from related alloy systems with Ba. 相似文献
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Thomas R. Cundari Smitha S. Janardan Olayinka Olatunji‐Ojo Brent R. Wilson 《International journal of quantum chemistry》2011,111(15):4303-4308
A computational study of diatomic NiAl is reported. Molecular properties evaluated include the equilibrium bond length (re), equilibrium stretching frequency (ωe), doublet‐quartet energy splitting, and nickel‐aluminum bond strength. Several interesting conclusions have resulted from this research. First, convergence in calculated properties is smoother with recently reported correlation consistent basis sets than earlier basis sets for Ni and Al. Second, with the exception of bond strength, basis set limit properties extrapolated using correlation basis sets are in agreement with reported data. Third, this research suggests that caution may be needed with regard to the use of DFT for developing interatomic potentials for larger scale simulations. For example, B97‐1 showed better agreement with reported re for 2NiAl than B3LYP. However, the situation was reversed for the calculation of ωe. With respect to bond strength, the situation is unclear due to the scatter among experiment and calculations. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2011 相似文献
14.
U.D. Kulkarni 《Progress in Crystal Growth and Characterization of Materials》1997,34(1-4):165-173
Attention is focussed on the fact that the β—Mn, the σ—phase and the Al5Ti3 and the Al11Ti7 superlattice derivatives of the δ—AlTi phase all belong to a category of structures which comprises an identical periodic arrangement of square and rhombic tiles — the shapes of the rhombic tiles being different in each of these cases. While the first and the second structures constitute periodic approximants of the octagonal and the dodecagonal quasicrystals respectively, the last two (superlattice) structures are the approximants of a hypothetical quasiperiodic superlattice structure. The strip projection method has been used here to model the intermediate structures which arise during the continuous periodic to quasiperiodic transitions between the relevant structures and was found to be quite successful in explaining many of the related experimental findings. 相似文献
15.
A modified Yafet-Kittle model is applied to investigate the magnetic properties and magnetic phase transition of the intermetallic compound GdMn_2Ge_2. Theoretical analysis and calculation show that there are five possible magnetic structures in GdMn_2Ge_2. Variations of external magnetic field and temperature give rise to the first-order or second-order magnetic transitions from one phase to another. Based on this model, the magnetic curves of GdMn_2Ge_2 single crystals at different temperatures are calculated and a good agreement with experimental data has obtained. Based on the calculation, the H-T magnetic phase diagrams of GdMn_2Ge_2 are depicted. The Gd-Gd, Gd-Mn, intralayer Mn-Mn and interlayer Mn-Mn exchange coupling parameters are estimated. It is shown that, in order to describe the magnetic properties of GdMn_2Ge_2, the lattice constant and temperature dependence of interlayer Mn-Mn exchange interaction must be taken into account. 相似文献
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First-principles calculations showed that the thermodynamic stability of β-based ordered η2-AlCu phase doped with Fe is due to iron substitution in the copper sublattice (FeCu), which corresponds to the maximum number of Fe–Al bonds in the first cubic coordination polyhedron. This iron localisation leads to stable ω-like atomic displacements and pentagonal Al-nets in the (010) plane of η2-AlCu(Fe). This phase with iron substituting copper (e/a?=?1.925) is an energetically preferred η-based non-canonical approximant of the icosahedral phase (e/a?=?1.86). The energy gain for the FeCu position is determined by strong covalent Fe3d–Al3p bonding, while there is a weak Fe3d–Cu4s3d hybridisation for the FeAl substitution. Using a composite cluster model, we demonstrate that short-range order in the pretransition state of the β-Al–Cu–Fe solid solution observed prior to the precipitation of η-phase is stabilised due to formation of Fe–Al bonds in the first cubic coordination polyhedron of the composite cluster. 相似文献
18.
AbstractHigh Nb-containing TiAl (Nb–TiAl) alloys possess mechanical properties at elevated temperatures superior to conventional TiAl alloys. However, the strengthening mechanisms induced by Nb addition have been discussed controversial for a long time. In the present study, the dislocation structures in a polycrystalline high Nb–TiAl alloy after tensile tests at 700 and 900 °C were investigated by transmission electron microscope (TEM) observation. The results show that abundant double cross slip of ordinary dislocations is activated in the samples deformed at 700 °C. The dislocations are pinned at the jogs and numerous dipoles are observed. Debris can be commonly observed in the vicinity of screw dislocations. Trace analysis shows that the cross-slip plane is (1?1?0)γ at 700 °C but (1?1?1)γ octahedral plane at 900 °C. Three-dimensional (3D) dislocation structures, caused by cross-slip and annihilation of ordinary dislocations, were observed along the screw orientation. The dipoles and debris produced by high-temperature cross slip can be important for the strengthening of high Nb–TiAl alloys. 相似文献
19.
The temperature dependence of the bulk modulus of ZrB2 above room temperature was calculated by using the equations by Garai and Laugier (J. Appl. Phys. 101 (2007) p.023514) and Lawson and Ledbetter (Philos Mag. 91 (2011) p.1425). The present calculations involve the accurate data for pressure derivative of the bulk modulus for the Anderson–Grüneisen parameter in addition to the other experimental parameters involved. It is interesting to note that the cited equations derived by different thermodynamic approaches give almost equivalent values for the temperature dependencies of the bulk modulus of ZrB2. The present results for the temperature derivatives of the bulk modulus of ZrB2 vary from ?0.016?GPa/K at 300–400?K to ?0.022?GPa/K at 1500–1600?K, being in good agreements with the corresponding experimental values. 相似文献
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