Bonding Characteristics of the Intermetallic Compound Al_3Ti+Cr

Based on our structural model and a tight-binding Hamiltonian the eIectronic structure has been calculated by use of a recursion method (RM) for two models of the tetragonal DO22 and the cubic Ll2 crystal structures in Al3Ti+Cr for contrast, from which bonding characteristics have been discussed. The results for the interaction energy (IE) show that Cr prefers to replacing Al site. Cr partly replacing Al can change the IE between the atoms and make the constriction of lattice constant c and the elongation of lattice constant a for the DO22 and thereby may induce the change of crystal structure from DO22 to L12. The results for bond order integral (BOI) and IE between the atoms also show that the strong (110) directional Cr-Ti bondings are existed.Thus, Al3Ti-base intermetallic compounds with addition of the Cr atom still remain brittle.

Bonding Characteristics and Magnetic Coupling Interactions in One-dimensional α′-NaV_2O_5

The spin-polarized generalized gradient approximation（GGA）＋U approach was employed to study the bonding characteristics and magnetic coupling interactions in room-temperature phase α＇-NaV2O5. The calculated resuits indicate that the Vdry orbital is split off from other 3d orbitals in the VO5 pyramidal ligand field. The Vdry orbitals are hybridized strongly with the Opx/py orbitals, forming a V--O--V π bond in the ab plane. The ligand field effect together with the intra-atomic exchange splitting results in the insulating behavior. With the aid of Noodleman＇s bro- ken symmetry methods, the magnetic exchange constant was derived from mapping the relative energies onto the Heisenberg model. The antiferromagnetic（AFM） exchange energy, d, along the chain was calculated to be -593 K in good agreement with the experimental data.

Bonding and Fracture Characteristics at α_2/γ Interface in TiAl Alloy with B Addition

The bonding characteristics of (0001)α2||(111)γ interface in two-phase TiAl alloy have beeninvestigated with the recursion method. The results of bond order integral and interaction energybetween atoms are presented. The effects of B on atoms bonding both in constituent phase andat the α2/γ interface have been studied. The correlation between the mechanical propertiesof the alloy and the bonding at the interface has been discussed. The results suggest that Bsegregation to the interface benefits the ductility. This is supported by the related experiment.

Theoretical Investigation of Structural, Electronic, and Mechanical Properties of Two Dimensional C, Si, Ge, Sn

In this article, we investigate the predictions of the first principles on structural stability, electronic and mechanical properties of 2D nanostructures: graphene, silicene, germanene and stenane. The electronic band structure and density of states in all these 2D materials are found to be generic in nature. A small band gap is generated in all the reported materials other than graphene. The linearity at the Dirac cone changes to quadratic, from graphene to stenane and a perfect semimetalicity is exhibited only by graphene. All other 2D structures tend to become semiconductors with an infinitesimal band gap. Bonding characteristics are revealed by density of states histogram, charge density contour, and Mulliken population analysis. Among all 2D materials graphene exhibits exotic mechanical properties. Analysis by born stability criteria and the calculation of formation enthalpies envisages the structural stability of all the structures in the 2D form. The calculated second order elastic stiffness tensor is used to determine the moduli of elasticity in turn to explore the mechanical properties of all these structures for the prolific use in engineering science. Graphene is found to be the strongest material but brittle in nature. Germanene and stenane exhibit ductile nature and hence could be easily incorporated with the existing technology in the semiconductor industry on substrates.

Structure characteristics and microwave dielectric properties of Pr_(2)(Zr_(1-x)Ti_(x))_(3)(MoO_(4))_(9) solid solution ceramic with a stable temperature coefficient

Pr_(2)(Zr_(1−x)Ti_(x))_(3)(MoO_(4))_(9)(x=0.1-1.0)ceramics were prepared via a conventional solid-state method,the dependence of crystal structure and bond characteristics on microwave dielectric properties was investigated systemically.The X-ray diffraction patterns indicated that the single-phase Pr_(2)Zr_(3)(MoO_(4))_(9)structure was formed in all the specimens.As the Ti^(4+)content increased,the lattice volume gradually decreased,which was ascribed to the fact that the ionic radius of Ti^(4+)was smaller than that of Zr^(4+).Notably,outstanding microwave dielectric properties withεr of 10.73-16.35,Q·f values of 80,696-18,726 GHz and minorτ_(f) values−14.1-−2.6 ppm/℃were achieved in Pr_(2)(Zr_(1−x)Ti_(x))_(3)(MoO_(4))_(9)ceramics.Theε_(r) increased with the rising x values,which was associated with the increase ofα/Vm values.The decreasing Q·f was affected by the decline of lattice energy of[Zr/TiO_(6)]octahedral.Theτf value was dominated by[Zr/TiO_(6)]octahedral distortion,Mo-O bond energy,bond strength and B-site bond valence.Furthermore,infrared reflection spectra suggested that the properties were mainly caused by the absorption of phonon,and the dielectric loss could be further reduced by optimizing the experimental process.

Developing high-Q × f value MgNb_(2–x)Ta_(x)O_(6)(0≤x≤0.8) columbite ceramics and clarifying the impact mechanism of dielectric loss: Crystal structure, Raman vibrations, microstructure, lattice defects, chemical bond characteristics, structural parameters, and microwave dielectric properties in-depth studies

With the increasing frequency of wireless mobile communication,dielectric materials with higher Q×f are required to enhance the signal strength of microwave passive devices and thus compensate for the rapid attenuation of high-frequency signals during propagation.In order to improve the Q×f of the MgNb2O6 system and study the internal mechanism between the structure and microwave dielectric properties,Ta5+ion is introduced to design and fabricate MgNb_(2-x)Ta_(x)O_(6)(0≤x≤0.8)ceramics by the solid-state reaction method.The single columbite phase and dense structure are observed throughout the entire composition range.All elements(Mg,Nb,Ta,and O)can be detected by X-ray photoelectron spectroscopy.Insights from the Raman spectroscopy and group theoretical analysis reveal that the Ag(2)and Ag(3)modes located at∼905 cm−1 dominate the Raman vibration.In addition,theɛr depends on the polarizability reflected by the C–M equation and Raman shift.Theτf closely relates to the bond energy of the Nb/Ta–O bond and restoring force characterized by average octahedral distortion of[Nb/TaO6].Notably,the crucial factors for the huge improvement of Q×f are clarified deeply,in terms of the lower internal strain,the reduced ordering-induced domain size,and the chemical bond valence closer to the ionic valence state,which promotes the stability of crystal structure.Moreover,the introduction of lower electronegative ions enhances the ability of electrons to compensate for oxygen vacancies,thereby reducing the dielectric loss caused by the conductance.Excellent microwave properties(ɛr=19.2,Q×f=170,000 GHz,andτf=−55.6 ppm℃–1)are achieved in MgNb1.4Ta0.6O6 ceramic,specifically a nearly 40%increase in the Q×f.This work has enriched the theory associated with low dielectric loss and provided the MgNb_(1.4)Ta_(0.6)O_(6) ceramic with a pretty high-Q×f for the application in the design of the 5G/6G wireless communication devices.

Insights on pretreatment of Indian hematite fines in grate-kiln pelletizing process： the choice of grinding processes

Indian hematite fines are normally characterized by high iron grade and minor impurities, which are usually used for sinter fines. With macroscale operations technology of blast furnace in Indian, pellets, as a kind of high-quality materials, attract more and more attention. However, the hematite fines possess the coarse size. Hence, they inevitably need to be further finely ground for pelletizing before balling. The grinding behavior of Indian hematite fines was revealed by conducting the ball milling tests and determining the Bond ball mill work index （Wi）. The results show that Indian hematite fines have an excellent grindability with Wi of only 7.40-7.73 kWh/t, indicating that ball milling is an economically viable way to pretreat Indian hematite fines. Nonetheless, due to poor sedimentation and filtering properties of wet ground products, the dry ball milling is more appropriate to process Indian hematite fines. In addition, the superior quality green balls can be manufactured with dry ground products under the conditions of 0.5% bentonite dosage, 7.5% moisture and balling for 12 min, which further confirmed that the recommended pellet feed preparation technique is reasonable.