Investigation of the structural, electronic and mechanical properties of CaO–SiO_(2) compound particles in steel based on density functional theory

CaO–SiO_(2)compounds compromise one of the most common series of oxide particles in liquid steels, which could significantly affect the service performance of the steels as crack initiation sites. However, the structural, electronic, and mechanical properties of the compounds in CaO–SiO_(2)system are still not fully clarified due to the difficulties in the experiments. In this study, a thorough investigation of these properties of CaO–SiO_(2)compound particles in steels was conducted based on first-principles density functional theory. Corresponding phases were determined by thermodynamic calculation, including gamma dicalcium silicate(γ-C2S), alpha-prime(L) dicalcium silicate(αL′-C2S), alpha-prime(H) dicalcium silicate(αH′-C2S), alpha dicalcium silicate(α-C2S), rankinite(C3S2), hatrurite(C3S), wollastonite(CS), and pseudowollastonite(Ps-CS). The results showed that the calculated crystal structures of the eight phases agree well with the experimental results. All the eight phases are stable according to the calculated formation energies, and γ-C2S is the most stable. O atom contributes the most to the reactivity of these phases. The Young’s modulus of the eight phases is in the range of 100.63–132.04 GPa. Poisson’s ratio is in the range of0.249–0.281. This study provided further understanding concerning the CaO–SiO_(2)compound particles in steels and fulfilled the corresponding property database, paving the way for inclusion engineering and design in terms of fracture-resistant steels.

High-throughput calculations combining machine learning to investigate the corrosion properties of binary Mg alloys

Magnesium(Mg)alloys have shown great prospects as both structural and biomedical materials,while poor corrosion resistance limits their further application.In this work,to avoid the time-consuming and laborious experiment trial,a high-throughput computational strategy based on first-principles calculations is designed for screening corrosion-resistant binary Mg alloy with intermetallics,from both the thermodynamic and kinetic perspectives.The stable binary Mg intermetallics with low equilibrium potential difference with respect to the Mg matrix are firstly identified.Then,the hydrogen adsorption energies on the surfaces of these Mg intermetallics are calculated,and the corrosion exchange current density is further calculated by a hydrogen evolution reaction(HER)kinetic model.Several intermetallics,e.g.Y_(3)Mg,Y_(2)Mg and La_(5)Mg,are identified to be promising intermetallics which might effectively hinder the cathodic HER.Furthermore,machine learning(ML)models are developed to predict Mg intermetallics with proper hydrogen adsorption energy employing work function(W_(f))and weighted first ionization energy(WFIE).The generalization of the ML models is tested on five new binary Mg intermetallics with the average root mean square error(RMSE)of 0.11 eV.This study not only predicts some promising binary Mg intermetallics which may suppress the galvanic corrosion,but also provides a high-throughput screening strategy and ML models for the design of corrosion-resistant alloy,which can be extended to ternary Mg alloys or other alloy systems.

Research and Prediction on the Properties of Concrete at Cryogenic Temperature Based on Gray Theory

To solve the cryogenic temperature problems faced by all-concrete liquefied natural gas(ACLNG)storage tanks during servicing,a low temperature resistant and high strength concrete(LHC)was designed from the perspectives of reducing water-binder ratio,removing coarse aggregates,optimizing composite mineral admixture and utilizing steel fibers.The variation laws of compressive and tensile strength,elastic modulus and Poisson’s ratio for C60 concrete and LHC were compared and analyzed under the temperatures from 10 to-165℃through uniaxial compression and tensile tests.The rapid freezing method was adopted to analyze the evolution process of mass and relative dynamic elastic modulus loss rates for C60 and LHC in 0-300 freeze-thaw cycles.The gas permeability test was carried out,and the laws of gas permeability coefficient varied with temperature and cryogenic freeze-thaw cycles were obtained.Then,the grey dynamic model GM(1,1)was used to predict the variation laws of physical and mechanical parameters on the basis of the test data.The test results demonstrate that the compressive strength,elastic modulus and Poisson’s ratio for both C60 and LHC increase significantly from 10 to-165℃,but the specific variation laws are difierent,and there is a phenomenon that some parameters decrease after reaching a critical temperature range for C60.The uniaxial tensile strength increases first and then decreases as temperature decreases,and finally increases slightly at-165℃for both C60 and LHC.The mass and relative dynamic elastic modulus loss rates of LHC are much lower than that of C60 under different freeze-thaw cycles.The gas permeability coefficient of C60 declines gradually with the drop of temperature,and increases gradually with the number of freeze-thaw cycles while the gas permeability coefficient of LHC basically remains stable and is much lower than that of C60.Therefore,such a conclusion can be drawn that LHC has better properties at cryogenic temperature.On the premise of providing consistent functional mode,GM(1,1)can predict the test data with high accuracy,which well reflects the variation laws of relevant parameters.

Analysis of the Relationship between Mechanical Properties and Pore Structure of MSW Incineration Bottom Ash Fine Aggregate Concrete after Freeze-Thaw Cycles Based on the Gray Theory

The destruction of concrete building materials in severely cold regions of the north is more severely affected by freeze-thaw cycles,and the relationship between the mechanical properties and pore structure of concrete with fine aggregate from municipal solid waste(MSW)incineration bottom ash after freeze-thaw cycles is analyzed under the degree of freeze-thaw hazard variation.In this paper,the gray correlation method is used to calculate the correlation between the relative dynamic elastic modulus,compressive strength,and microscopic porosity parameters to speculate on the most important factors affecting their changes.The GM(1,1)model was established based on the compressive strength of the waste incineration ash aggregate concrete,the relative error between the simulated and actual values in the model was less than 5%,and the accuracy of the model was level 1,indicating that the GM(1,1)model can well reflect the change in the compressive strength of the MSW incineration bottom ash aggregate concrete during freeze-thaw cycles.Using the gray correlation method,the correlation between the relative dynamic elastic modulus,compressive strength,air content,specific surface area,pore spacing coefficient,and pore average chord length was calculated,and the pore spacing coefficient and pore average chord length were determined to be highly correlated with each other.This determination can help analyze and infer the deterioration mechanism of concrete subject to freeze-thaw cycles.These results can provide a theoretical basis for guiding the engineering practice of concrete with fine aggregates of household bottom ash in the northern cold region.

Structure,electronic,and nonlinear optical properties of superalkaline M_(3)O(M=Li,Na)doped cyclo[18]carbon

Cyclo[18]carbon has received considerable attention thanks to its novel geometric configuration and special electronic structure.Superalkalis have low ionization energy.Doping a superalkali in cyclo[18]carbon is an effective method to improve the optical properties of the system because considerable electron transfer occurs.In this paper,the geometry,bonding properties,electronic structure,absorption spectrum,and nonlinear optical(NLO)properties of superalkaline M_(3)O(M=Li,Na)-doped cyclo[18]carbon were studied by using density functional theory.M_(3)O and the C_(18) rings are not coplanar.The C_(18) ring still exhibits alternating long and short bonds.The charge transfer between M_(3)O and C_(18) forms stable[M_(3)O]+[C_(18)]-ionic complexes.C_(18)M_(3)O(M=Li,Na)shows striking optical nonlinearity,i.e.,their first-and second-order hyperpolarizability(βvec andγ||)increase considerably atλ=1907 nm and 1460 nm.

Effect of Exchange-Correlation Functional on the Structural, Mechanical, and Optoelectronic Properties of Orthorhombic RbSrBr3 Perovskite

In the present study, the effect of the exchange-correlation functional on the structural, mechanical, and optoelectronic properties of orthorhombic RbSrBr3 perovskite has been investigated using various functionals in Density Functional Theory (DFT) with the CASTEP code. The optimized lattice parameters are quite similar for all the functionals. The electronic properties have shown that RbSrBr3 perovskite is a wide direct band gap compound with a band gap energy ranging from 4.296 eV to 4.494 eV for all the functionals. The mechanical parameters like elastic constants, Young’s modulus, Shear modulus, Poisson’s ratio, Pugh’s ratio, and an anisotropic factor reveal that the RbSrBr3 perovskite has ductile behavior and an anisotropic nature which signifies the mechanical stability of the compound. The Debye temperature might withstand lattice vibration heat. High absorption coefficient (>104 cm−1), high optical conductivity, and very low reflectivity have been found in the RbSrBr3 perovskite for all functions. The computed findings on the RbSrBr3 perovskite suggested that the presented studied material is potentially applicable for photodetector and optoelectronic devices.

Density functional theory study of influence of impurity on electronic properties and reactivity of pyrite

The electronic property of pyrite supercell containing As,Se,Te,Co or Ni hetero atoms were calculated using density functional theory（DFT）,and the reactivities of pyrite with oxygen and xanthate were discussed by frontier orbital methods.The cell volume expands due to the presence of impurity.Co and Ni mainly affect the bands near Fermi levels,while As mainly affects the shallow and deep valence bands,and Se and Te mainly affect the deep valence bands.Electronic density analysis suggests that there exists a strong covalent interaction between hetero atom and its surrounding atoms.By frontier orbital calculation,it is suggested that As,Co and Ni have greater influence on the HOMO and LUMO of pyrite than Se and Te.In addition,pyrite containing As,Co or Ni is easier to oxidize by oxygen than pyrite containing Se or Te,and pyrite containing Co or Ni has greater interaction with collector.These are in agreement with the observed pyrite practice.

Density Functional Theory Study on Electronic and Magnetic Properties of Mn-doped （MgO）n （n=2-10） Clusters

We study the geometries, stabilities, electronic and magnetic properties of （MgO）n （n=2-10） clusters doped with a single Mn atom using the density functional theory with the gener- alized gradient approximation. The optimized geometries show that the impurity Mn atom prefers to replace the Mg atom which has low coordination number in all the lowest-energy MnMgn-1On （n=2-10） structures. The stability analysis clearly represents that the average binding energies of the doped clusters are larger than those of the corresponding pure （MgO）n clusters. Maximum peaks of the second order energy differences are observed for MnMg~_1On clusters at n=6, 9, implying that these clusters exhibit higher stability than their neighboring clusters. In addition, all the Mn-doped Mg clusters exhibit high total magnetic moments with the exception of MnMgO2 which has 3.00μB. Their magnetic behavior is attributed to the impurity Mn atom, the charge transfer modes, and the size of MnMgn- 1On clusters.

An improved association-mining research for exploring Chinese herbal property theory: based on data of the Shennong's Classic of Materia Medica

Knowledge Discovery in Databases is gaining attention and raising new hopes for traditional Chinese medicine （TCM） researchers. It is a useful tool in understanding and deciphering TCM theories. Aiming for a better understanding of Chinese herbal property theory （CHPT）, this paper performed an improved association rule learning to analyze semistructured text in the book entitled Shennong＇s Classic of Materia Medica. The text was firstly annotated and transformed to well-structured multidimensional data. Subsequently, an Apriori algorithm was employed for producing association rules after the sensitivity analysis of parameters. From the confirmed 120 resulting rules that described the intrinsic relationships between herbal property （qi, flavor and their combinations） and herbal efficacy, two novel fundamental principles underlying CHPT were acquired and further elucidated： （1） the many-to-one mapping of herbal efficacy to herbal property; （2） the nonrandom overlap between the related efficacy of qi and flavor. This work provided an innovative knowledge about CHPT, which would be helpful for its modern research.

Investigations of phase transition, elastic and thermodynamic properties of GaP by using the density functional theory

The phase transition of gallium phosphide （GAP） from zinc-blende （ZB） to a rocksalt （RS） structure is investigated by the plane-wave pseudopotential density functional theory （DFT）. Lattice constant a0, elastic constants cij, bulk modulus B0 and the pressure derivative of bulk modulus B0 are calculated. The results are in good agreement with numerous experimental and theoretical data. From the usual condition of equal enthalpies, the phase transition from the ZB to the RS structure occurs at 21.9 GPa, which is close to the experimental value of 22.0 GPa. The elastic properties of GaP with the ZB structure in a pressure range from 0 GPa to 21.9 GPa and those of the RS structure in a pressure range of pressures from 21.9 GPa to 40 GPa are obtained. According to the quasi-harmonic Debye model, in which the phononic effects are considered, the normalized volume V/Vo, the Debye temperature 8, the heat capacity Cv and the thermal expansion coefficient a are also discussed in a pressure range from 0 CPa to 40 GPa and a temperature range from 0 K to 1500 K.

Spectroscopic Properties and Judd-Ofelt Theory Analysis of Er^(3+)-Doped Heavy Metal Oxyfluoride Silicate Glass

Er^(3+)-doped heavy metal oxyfluoride silicate glass was fabricated and characterized, and the absorption spectrum and fluorescence spectrum of the glass were studied. The Judd-Ofelt intensity parameters Ω_t (t =2, 4, 6), spontaneous transition probability, fluorescence branching ratio and radiative lifetime of each energy levels for Er^(3+) were calculated by Judd-Ofelt theory, and stimulated emission cross-section of (()~4I_(13/2))→(()~4I_(15/2)) transition was calculated by McCumber theory. The results show that fluorescence full width at half maximum and stimulated emission cross-section of Er^(3+)-doped heavy metal oxyfluoride silicate glass are broad and large, respectively. Compared with other host glasses, the gain bandwidth property of Er^(3+)-doped heavy metal oxyfluoride silicate glass is close to those of tellurite and bismuth glasses, and has advantage over those of silicate, phosphate and germante glasses.

Density-functional theory study of the effect of pressure on the elastic properties of CaB_6

Under high pressure, the long believed single-phase material CaB6 was latterly discovered to have a new phase tI56. Based on the density-functional theory, the pressure effects on the structural and elastic properties of CaB6 are obtained. The calculated bulk, shear, and Young’s moduli of the recently synthesized high pressure phase tI56-CaB6 are larger than those of the low pressure phase. Moreover, the high pressure phase of CaB6 has ductile behaviors, and its ductility increases with the increase of pressure. On the contrary, the calculated results indicate that the low pressure phase of CaB6 is brittle. The calculated Debye temperature indicates that the thermal conductivity of CaB6 is not very good. Furthermore, based on the Christoffel equation, the slowness surface of the acoustic waves is obtained.

Mechanical Properties of Simple s-p Metals, and Defect Energies from Electron Theory and from Interatomic Force Laws

The cleavage force F(z) needed to separate parallel atomic planes by a distance z is first discussed for simple s-p metals using density functional theory.For the s-p nearly free-electron metals the linearized Thomas-Fermi equation is solved self-consistently in the cases of (a) semi-infinite planes of jellium (i.e. smeared uniform positive ions) and (b) a semi-infinite cylinder of finite radius, cleaved by a plane perpendicular to its axis. In (a), the elastic region has the form F(z)=Az ∝ Zrs-11/2, where rs is the mean interelectronic distance in the jellium model. Size effects are then considered, with possible relevance to atomic force microscopy.Defect energies are treated, using both electron theory and pair force laws.

Density Function Theory Study of Electronic,Optical and Thermodynamic Properties of CaN_2,SrN_2 and BaN_2

We put forward a first-principles density-functional theory about the impact of pressure on the structural and elastic properties of bulk CaN2,SrN2 and BaN2.The ground state properties of three alkaline earth diazenides were obtained,and these were in good agreement with previous experimental and theoretical data.By using the quasi-harmonic Debye model,the thermodynamic properties including the debye temperature ΘD,thermal expansion coefficient α,and gruneisen parameter y are successfully obtained in the temperature range from 0 to 100 K and pressure range from 0 to 100 GPa,respectively.The optical properties including dielectric function ε（ω）,absorption coefficient α（ω）,reflectivity coefficient R（ω）,and refractive index n（ω） are also calculated and analyzed.

A NEW APPROXIMATE SOLUTION TO THE MULTIPLE SCATTERING THEORY FOR THE ELASTIC PROPERTIES OF HETEROGENEOUS MATERIALS

The multiple scattering theory has been a powerful tool in determining the effective properties of heterogeneous materials. In this paper , a simple relationship between the scattering theory and the micromechanics theory based on the Eshelby principle has been suggested. According to the relationship, a new and simple approximate solution to the exact multiple scattering theory has been given in terms of Eshelby' s S-tensor. The solution easily shows those known results for isotropic composites with spherical inclusions and for tracnsversely isotropic composites, and first gives non-setf-consistent (average t-matrix) and symmetric self-consistent (effective medium or coherent potential) approximate results for isotropic composites with spheroidal inclusions.

Structures and electronic properties of Si_m N_(8-m)(0

The geometries, electronic structures and related properties of SimN8-m（0 〈 m 〈 8） clusters are studied using density functional theory （DFT） with hybrid functional B3LYP. The calculated results reveal several trends. For any stoichiometric clusters, the lowest energy isomers with an alteration of N and Si atoms are favourable in energy if the numbers of Si and N atoms are large enough to form ... Si N-Si-N... alternative chains. The bond lengths of single Si-N bonds are very close to the corresponding values of the bulk and other SiN clusters. The geometries for N-rich and Si4N4 clusters are planar structures, but three-dimensional structures are favourable in energy for Si-rich clusters. With the increase of m, the isotropic polarizability and average polarizability increase, the total binding energies generally decrease, the HOMO-LUMO gap and vertical ionization potential oscillate with increasing number of valence electrons, and their values with even valence electrons are larger than those with odd valence electrons. The atomic charges, IR and Raman properties are also reported.

Influence of Wires Properties on Warp-Knitted Loop Geometry in Plane Based on Theory of Elastic Rod

Based on classic theory of elastic rod,the warp-knitted loop geometry in plane is independent of yarn properties,while there is a certain gap between the geometrical model and the actual fabrics.According to this problem,further analysis of loop geometry is done based on the theory of elastic rod with theoretical calculation and experiments.The theoretical analysis found that the distance between the contacted points at the loop root affected the loop geometry,and the distance was affected by the ratio of bending rigidity and the friction between yarns.The experiments,forming simple loop by taking the yarn as an elastic rod,found that the bending rigidity affected the loop geometry.Then the relationships between warp-knitted loop geometry in plane of metallic fabrics and wires properties were studied.The results show that metallic fabrics are more suitable for the theory of elastic rod;the friction and bending rigidity of wire yarns affect the loop geometry in plane.Also,the elongation of yarn affects the loop geometry in the actual warp-knitted fabric.

Study on lattice vibrational properties and Raman spectra of Bi_2Te_3 based on density-functional perturbation theory

We present a variational density-functional perturbation theory （DFPT） to investigate the lattice dynamics and vibra- tional properties of single crystal bismuth telluride material. The phonon dispersion curves and phonon density of states （DOS） of the material were obtained. The phonon dispersions are divided into two fields by a phonon gap. In the lower field, atomic vibrations of both Bi and Te contribute to the DOS. In the higher field, most contributions come from Te atoms. The calculated Born effective charges and dielectric constants reveal a great anisotropy in the crystal. The largest Born effective charge generates a significant dynamic charge transferring along the c axis. By DFPT calculation, the greatest LO-TO splitting takes place in the infrared phonon modes and reaches 1.7 THz in the Brillouin zone center. The Raman spectra and peaks corresponding to respective atomic vibration modes were found to be in good agreement with the experimental data.

Theoretical Study on the Optical Properties for 2,7- and 3,6-Linked Carbazole Trimers by Time-dependent Density Functional Theory

Electronic properties, such as HOMO and LUMO energies, band gaps, ionization potential （IP） and electron affinity （EA） of 2,7- and 3,6-1inked carbazole trimers, two conjugated oligomcrs with different linkages of carbazole, were studicd by the density functional theory with Becke-Lee-Young-Parr composite exchange correlation functional （B3LYP）. The absorption spectra of these compounds were also investigated by time-dependent density functional theory （TD-DFT） with 6-3 IG＊ basis set. The calculated results indicated that the HOMO and LUMO of the 2,7- and 3,6-1inked carbazole trimers are both slightly destabilized on going from methyl substitution to sec-butyl substitution. Both IP and EA exhibit their good hole-transporting but poor electronaccepting ability. The presence of alkyl groups on the nitrogen atoms does not affect the intra-chain electronic delocalization along the molecular frame. Thus no significant effect on the band gap and absorption spectra of compounds has been found.