Effects of different parameters on thermal and mechanical properties of aminated graphene/epoxy nanocomposites connected by covalent: A molecular dynamics study

This paper is devoted to studying the thermal and mechanical properties of aminated graphene (AG)/epoxy nanocomposites connected by covalent bond using molecular dynamics (MD) simulation. The effects of crosslinking degree, mass fraction and functionalized graphene (FG) type on AG/epoxy nanocomposites are considered. The elasticity modulus (E), the glass transition temperature (T_g), the coefficient of thermal expansion (CTE) and the interfacial energy (E_int) are also investigated. The MD simulation results indicate that, when the mass fraction of AG is between 1.2% and 3.1% and crosslinking degree reaches about 70%, the E, T_g, E_int and CTE of AG/epoxy nanocomposites are significantly improved compared with those of pure epoxy and graphene/epoxy nanocomposites. The reason is that AG not only possesses some excellent thermodynamic properties of graphene, but also has the function of curing agent to crosslink with epoxy monomer to form the carbon-nitrogen (C–N) covalent bond. A better interfacial interaction between nanoparticles and epoxy is essential in enhancing the thermal and mechanical properties of nanocomposite materials, which will provide a microscopic theoretical basis for the study of epoxy nanocomposites.     

Relevancy of phase separation between electrical and thermal properties in La0.8Sr0.2MnO3 thin films

For the purpose of finding the relevancy of phase separation between electrical and thermal properties, La_0.8Sr_0.2MnO₃ thin films, deposited on quartz glass substrates, were studied for temperature dependent resistance and thermal emittance. Based on the phase separation concept, metal phase volume fraction f was calculated from the temperature dependence of resistance and emittance properties by a phenomenological model and two-energy-level Boltzmann distribution, respectively. The two sets of f coincide with each other very well. The results show f plays an important role in the electrical transportation and thermal properties, and the two properties are essentially correlated by f.     

Effect of compositional variation on the soft magnetic properties of Fe(87−x−y)CoxTi7 Zr6By amorphous ribbons

The effect of the replacement of Fe by Co or B on the thermal stability and soft magnetic properties of the Fe-based amorphous metallic ribbons with Fe_(87−x−y)Co_xTi₇Zr₆B_y (x = 10, 20% and y = 8, 10, 12%) produced by melt-spinning technique was investigated. For the melt-spun amorphous ribbons, the values of saturation magnetization and coercivity were observed to range from 107.00 to 152.38 emu/g and from 0.012 to 0.446 Oe, respectively. The thermal properties such as T_g, T_x, and ΔT_x were in the range of 796.7–809.6 K, 840.2–853.5 K, and 35.8–54.5 K, respectively. In the Fe–Co–Ti–Zr–B alloys, the Co substitution for Fe improved the soft magnetic properties but decreased the thermal stability. For magnetic properties, the coercivity (H_c) decreased and saturation magnetization (M_s) increased by the addition of Co. However, the supercooled liquid region (ΔT_x) decreased by the addition of Co. Meanwhile, the B substitution for Fe had no meaningful change on the thermal stability and soft magnetic properties. The amorphous ribbon of Fe₅₉Co₂₀Ti₇Zr₆B₈ exhibited the best soft magnetic properties such as the low coercivity of 0.025 Oe and the high saturation magnetization of 152.38 emu/g.     

Optical and thermal properties of F and F aggregate centers in KF

A detailed investigation has been carried out of the optical and thermal properties of centers such as F, F_A, M and M_A in pure, Na-doped and Li-doped KF. Most centers exhibit properties which are qualitatively similar to those produced in other potassium halides with the notable exception of the F_A (Na) center, which has both Type I and Type II behavior.     

First principles study on the structural,electronic and phonon properties of monolayer B2Si

Using first principles density functional theory, we predict a monolayer B₂Si structure with space group Pmm2 in the present work. This structure is confirmed to be dynamically stable. Based on the plane wave pseudopotential approach, the charge density, electron localization function, density of states, energy band, phonon property and thermal conductivity of Pmm2-B₂Si are systematically studied. It is interesting that the sp² hybridization and coordination bond of Si are found in Pmm2-B₂Si, which is the most important factor for its structural stability. The density of states and energy band analysis reveals that Pmm2-B₂Si is metallic because of the partial occupied Si 3pz and B 2pz states. Moreover, the acoustic-optical coupling is important for phonon transport in Pmm2-B₂Si, and the contribution of optical modes to the lattice thermal conductivity along the [100] and [010] directions is 13% and 12%, respectively. This study gives a fundamental understanding of the structural, electronic and phonon properties in Pmm2-B₂Si.     

Dependence of the structure and nagnetic properties of FeTaN films on nitrogen concentration

The structural morphology and magnetic properties of thin FeTaN films with a high Ta content (10 wt %) prepared by annealing compounds deposited by reactive rf magnetron sputtering in an Ar + N gas mixture are studied. The dependence of the properties of FeTaN films on their nitrogen content and annealing temperature were established. The deposition and thermal treatment regimes favoring the preparation of thin nanostructural FeTaN films with high soft magnetic characteristics [B _s = 1.6 T, H _c = 0.2 Oe, and μ₁ (1 MHz) = 3400] were determined.     

Thermoelectric properties of multicomponent solid solutions based on bismuth and antimony chalcogenides with n-type conduction in the region of impurity and mixed conduction

The thermoelectric properties of Bi_2?x Sb _x Te_{3 ? y ? z} Se _y S _z solid solutions are studied in the temperature range 300–450 K. It is shown that, as the number of atoms involved in substitutions in both sublattices during the formation of a solid solution increases, the maximum in the temperature dependence of the thermopower coefficient and the minimum in the temperature dependence of the thermal conductivity shift toward higher temperatures as a result of an increase in the band gap. As the charge carrier concentration in the sample of a solid solution increases, the onset of mixed conduction shifts toward higher temperatures, which leads to an additional decrease in the thermal conductivity at a fixed temperature. The observed temperature dependences of the thermoelectric properties of the Bi_{2 ? x} Sb _x Te_{3 ? y ? z} Se _y S _z solid solutions bring about a shift of the maximum in the thermoelectric efficiency toward higher temperatures as the number of atoms involved in the substitution increases.     

Investigation of thermodynamic properties of cerium dioxide by statistical moment method

The thermodynamic properties of the cerium dioxide (CeO₂) are studied using the statistical moment method, including the anharmonicity effects of thermal lattice vibrations. The free energy, linear thermal expansion coefficient, bulk modulus, specific heats at the constant volume and those at the constant pressure, C_V and C_P, are derived in closed analytic forms in terms of the power moments of the atomic displacements. The temperature dependence of the thermodynamic quantities of cerium dioxide is calculated using three different interatomic potentials. The influence of dipole polarization effects on the thermodynamic properties and thermodynamic stability of cerium dioxide have been studied in detail.     

Cu addition and its role in thermoelectric properties and nanostructuring in the series compounds (InSb)nCum

We have performed a comparative investigation of the series compounds (InSb)_nCu_m to assess the roles of Cu addition on the thermoelectric properties and nanostructuring in bulk InSb. Detailed temperature dependent transport properties including electrical conductivity, the Seebeck coefficient, and thermal conductivity are presented. The Seebeck coefficients of In₂₀Sb₂₀Cu (m:n = 1:20) are increased by 13 percent in magnitude if compared to those of InSb, which is responsible for the 22 percent enhancement in the highest ZT value at 687 K. Although the magnitudes of κ_L are larger than those of InSb over the entire temperature range, a remarkable reduction in lattice thermal conductivities (κ_L) was observed with measuring temperature elevation. Such changes are mainly due to the precipitation of a large number of Cu₉In₄ nanoparticles with the size of smaller than 5 nm, dispersed in the matrix observed using high resolution transmission electron microscopy (HRTEM) images.     

Effects of refractive index modifiers and UV light on an epoxy-functional inorganic-organic hybrid sol-gel derived thin film system

Thin film systems consisting of (3-glycidyloxypropyl)trimethoxysilane (GDPTMS), dimethyldimethoxysilane (DMDMOS) and, either zirconium(IV) n-propoxide (Zr(OPrⁿ)₄) or diphenyldimethoxysilane (DPDMS) were synthesised via the sol-gel method. GDPTMS and DMDMOS were employed as the main network formers, whereas Zr(OPrⁿ)₄ or DPDMS was both a network former and a refractive index modifier. The comparative effects of Zr and DPDMS content, and UV light on the optical and thermal properties of the system were evaluated. Refractive index measurements and cross-sectional scanning electron microscopy of the resultant thin films were performed. The thermal stability of each system, in terms of temperature at 10% mass loss, was characterised by dynamic thermogravimetry. It was demonstrated that the selection of refractive index modifier along with UV irradiation plays an important role in tuning the optical and thermal properties of an epoxy-functional inorganic-organic hybrid sol-gel derived thin film system.     

Effect of thermal treatment on the magnetic properties and structure of (Nd, Pr)-(Tb, Dy, Gd)-(Fe, Co, Al, Cu, Re)-type magnets

The effect of thermal treatment on the magnetic properties and structure of magnets made from an alloy of (wt %) 6.3 Nd, 6.84 Pr, 14.5 Dy, 2.12 Tb, 2.25 Gd, 14.0 co, 52.62 Fe, 0.08 Al, 0.03 Cu, 0.03 Re, 1.23 B is investigated. Following the optimum heat treatment (1175 K, 7.2 ks + cooling V = 0.02 K/s+ 675 K, 3.6 ks), baked magnets have the following magnetic properties at 300 K: B _r = 9.93 T, _j H _c = 1640 kA/m, H _k = 1360 kA/m, BH _max = 168 kJ/m³, α < |0.01|% K in the temperature range of 223–373 K. Nanoheterogenic areas 8–12 nm in size are found in grains of R ₂(Fe,M)₁₄B-type magnetosolid phase by means of atomic force microscopy.     

Heat capacity and thermal expansion of CdCr2Se4 and CdCr2S4

The thermodynamic properties of the spinel ferromagnetic compounds CdCr₂Se₄ and CdCr₂S₄ have been investigated by making heat capacity and thermal expansion measurements on single crystals. For both compounds, the ferromagnetic transition is marked by λ-type thermal anomalies, and the results provide a pressure dependence of the transition temperatures that is in agreement with direct measurements. Below the transition, CdCr₂S₄ shows an anomalous heat-capacity contribution and negative thermal expansion, which are in contrast to the conventional behavior found in CdCr₂Se₄.     

Effect of rapid thermal oxidation on structure and photoelectronic properties of silicon oxide in monocrystalline silicon solar cells

This paper concerns the topic of surface passivation properties of rapid thermal oxidation on p-type monocrystalline silicon wafer for use in screen-printed silicon solar cells. It shows that inline thermal oxidation is a very promising alternative to the use of conventional batch type quartz tube furnaces for the surface passivation of industrial phosphorus-diffused emitters. Five minutes was the most favorable holding time for the rapid thermal oxidation growth of the solar cell sample, in which the average carrier lifetime was increased 19.4 μs. The Fourier transform infrared spectrum of the rapid thermal oxidation sample, whose structure was Al/Al-BSF/p-type Si/n-type SiP/SiO₂/SiN_x/Ag solar cell with an active area of 15.6 cm², contained an absorption peak at 1085 cm⁻¹, which was associated with the Si–O bonds in silicon oxide. The lowest average reflectance of this sample is 0.87%. Furthermore, for this sample, its average of internal quantum efficiency and conversion efficiency are respectively increased by 8% and 0.23%, compared with the sample without rapid thermal oxidation processing.     

Metal-dielectric transitions, magnetism, and electronic structure in a system of manganese-doped vanadium sulfides

The effect of the manganese doping of vanadium monosulfide in a system of the V_1?x Mn_xS (0<x≤0.3) solid solutions on their structure and thermal, electrical, and magnetic properties has been investigated. The metal-dielectric transitions are revealed in the studied ranges of concentrations and temperatures. These transitions are accompanied by a change in the magnetic properties. It is demonstrated that the correlation in changes of the electrical and magnetic properties of the sulfides under investigation is characteristic of the metal-dielectric transitions in strongly correlated systems.     

Influence of ordering change on the optical and thermal properties of inflation polyethylene films

Changes of thermal diffusivity inside femtosecond laser-structured volumes as small as few percent were reliably determined (with standard deviation less than 1%) with miniaturized sensors. An increase of thermal diffusivity of a crystalline high-density polyethylene (HDPE) inflation films by 10-20% from the measured (1.16 ± 0.01) × 10⁻⁷ m² s⁻¹ value in regions not structured by femtosecond laser pulses is considerably larger than that of non-crystalline polymers, 0-3%. The origin of the change of thermal diffusivity are interplay between the laser induced disordering, voids’ formation, compaction, and changes in molecular orientation. It is shown that laser structuring can be used to modify thermal and optical properties. The birefringence and infrared spectroscopy with thermal imaging of CH₂ vibrations are confirming inter-relation between structural, optical, and thermal properties of the laser-structured crystalline HDPE inflation films. Birefringence modulation as high as Δn ∼ ± 1 × 10⁻³ is achieved with grating structures.     

Electronic, magnetic and transport properties of Co2TiZ (Z=Si, Ge and Sn): A first-principle study

We have studied the electronic structure, magnetic and transport properties of some Co based full Heusler alloys, namely Co₂TiZ (Z=Si, Ge and Sn), in the frame work of first-principle calculations. The calculations show that Co₂TiZ (X=Si, Ge and Sn) are to be half-metallic compounds with a magnetic moment of 2 μ_B, well consistent with the Slater-Pauling rule. The electronic structure results reveal that Co₂TiZ has the high density of states at the Fermi energy in the majority-spin state and show 100% spin polarization. Our results also suggest that both the electronic and magnetic properties in these compounds are intrinsically related to the appearance of the minority-spin gap. The origin of energy gap in the minority-spin states is discussed in terms of the electron splitting of Z (Z=Si, Ge and Sn) and 3d Co atoms and also the d-d hybridization between the Co and Ti atoms. The transport properties of these materials are discussed on the basis of Seebeck coefficients, electrical conductivity coefficients and thermal conductivity coefficients.     

Graded finite element simulation of thermal stress in inhomogeneous high-Tc superconductor

YBa₂Cu₃O_y is an orthotropic material with different material properties in a, b and c directions, such as Young’s modulus, coefficient of thermal expansion (CTE), and thermal conductivity. It is assumed that the material properties of inhomogeneous high temperature superconductor (HTS) vary with different height coordinate and temperature. A model is presented in this paper to calculate the thermal stress of inhomogeneous HTS when temperature decreases from ambient to operating conditions (cryogenic temperatures). By fitting a second order polynomial to the experimental data, value of the material properties of inhomogeneous HTS can be obtained. Then, through the proposed graded finite element method, the coupled thermo-mechanical equations were solved numerically. The numerical results show that the temperature profiles distribute the function of time after soaking. It is notable that the temperature profile reaches steady in a very short period of time, so the thermal stress suddenly increases to a very high level for a bulk superconductor. It is also shown that the closer to the sample internal region it is, the larger the heat fluxes are. Besides, the maximum tensile stresses, i.e. the peeling stresses, occur near bottom corner of inhomogeneous HTS. It is intended that the model presented in this paper could be useful to researchers who are interested in mechanical properties of inhomogeneous HTS.     

First-principles calculations on structural, elastic, electronic, optical and thermal properties of CsPbCl3 perovskite

The structural, elastic, electronic, optical and thermal properties of the semiconductor perovskite CsPbCl₃ were investigated using the pseudo-potential plane wave (PP-PW) scheme in the frame of generalized gradient approximation (GGA) and local density approximation (LDA). The computed lattice constant agrees reasonably with experimental and theoretical ones. The CsPbCl₃ crystal behaves as ductile material. The valence bands are separated from the conduction bands by a direct band gap R-R. We distinguished hybridization between Pb-p states and Cl-p states in the valence bonding region. Under compression at P=30 GPa, this material will have a metallic character. The thermal effect on the lattice constant, bulk modulus, Debye temperature and heat capacity C_V was predicted using the quasi-harmonic Debye model. To the author's knowledge, most of the studied properties are reported for the first time.     

Kinetic effects in an La0.8Ba0.2MnO3 single crystal

Results are presented of a complex study of the magnetic and resistive properties, the Hall effect, the thermal emf, and the longitudinal Nernst-Ettingshausen effect of an La_0.8Ba_0.2MnO₃ single crystal at temperatures between 77 and 400 K. A maximum was observed near the Curie temperature T _c on the temperature dependences of the resistivity, the thermal emf, and the normal Hall coefficient. It was established that the Hall mobility remains constant near T _c. It is shown that these anomalies in the kinetic properties are attributable to a change in the position of the mobility edge relative to the Fermi level. A semiphenomenological theory is put forward to quantitatively describe the temperature and magnetic-field dependences of the resistivity and thermal emf of lanthanum manganites near the phase-transition temperature.     

Enhanced Conductivity and High Thermal Stability of W-Doped SnO<Subscript>2</Subscript> Based on First-Principle Calculations

Tungsten (W)-doped SnO₂ is investigated by first-principle calculations, with a view to understand the effect of doping on the lattice structure, thermal stability, conductivity, and optical transparency. Due to the slight difference in ionic radius as well as high thermal and chemical compatibility between the native element and the heterogeneous dopant, the doped system changes a little with different deviations in the lattice constant from Vegard’s law, and good thermal stability is observed as the doping level reaches x = 0.125 in Sn_1-x W _x O₂ compounds. Nevertheless, the large disparities in electron configuration and electronegativity between W and Sn atoms will dramatically modify the electronic structure and charge distribution of W-doped SnO₂, leading to a remarkable enhancement of conductivity, electron excitation in the low energy region, and the consequent optical properties, while the visible transparency of Sn_1-x W _x O₂ is still preserved. Particularly, it is found that the optimal photoelectric properties of W-doped SnO₂ may be achieved at x = 0.03. These observations are consistent with the experimental results available on the structural, thermal, electronic, and optical properties of Sn_1-x W _x O₂, thus presenting a practical way of tailoring the physical behaviors of SnO₂ through the doping technique.