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The theoretical findings serve as a foundation for further research into understanding sulfide-based solid-state electrolytes, ultimately advancing the progress of all-solid-state batteries.

The electronic properties of Li₇P₃S₁₁ are thoroughly explored through first-principles calculations.

This investigation encompasses the intricate atom-dominated valence and conduction bands, spatial charge density distribution and the breakdown of atom and orbital contributions to van Hove singularities. Additionally, the compound’s wide and discrete energy spectra reflect the substantial variations in bond lengths and its highly anisotropic geometric structure. The complex and nonuniform chemical environment indicates the presence of intricate hopping integrals.

This study provides valuable insights into the critical multiorbital hybridizations occurring in the Li-S and P-S chemical bonds. To validate the theoretical predictions, experimental techniques can be employed. By combining theoretical predictions with experimental data, a comprehensive understanding of the geometric and electronic characteristics of Li₇P₃S₁₁ can be achieved.

This paper aims to investigate the effect and mechanism of O atom single doping, Ce and O atoms co-doping on the interfacial microscopic behavior of brazed Ni-Cr/diamond.

Using first-principles calculations, the embedding energy, work of separation, interfacial energy and electronic structures of Ni-Cr-O/diamond and Ni-Cr-O-Ce/diamond interface models were calculated. Then, the effect of Ce and O co-doping was experimentally verified through brazed diamond with CeO₂-added Ni-Cr filler alloy.

The results show that O single-doping reduces the interfacial bonding strength between Ni-Cr filler alloy and diamond but enhances its interfacial stability to some extent. However, the Ce and O co-doping simultaneously enhances the interfacial bonding strength and stability between Ni-Cr filler alloy and diamond. The in-situ formed Ce-O oxide at interface impedes the direct contact between diamond and Ni-Cr filler alloy, which weakens the catalytic effect of Ni element on diamond graphitization. It is experimentally found that the fine rod-shaped Cr₃C₂ and Cr₇C₃ carbides are generated on diamond surface brazed with CeO₂-added Ni-Cr filler alloy. After grinding, the brazed diamond grits, brazed with CeO₂-added Ni-Cr filler alloy, present few fracture and the percentage of intact diamond reaches 67.8%. Compared to pure Ni-Cr filler alloy, the brazed diamond with CeO₂-added Ni-Cr filler alloy exhibit the better wear resistance and the slighter thermal damage.

Using first-principles calculations, the effect of Ce and O atoms co-doping on the brazed diamond with Ni-Cr filler alloy is investigated, and the calculation results are verified experimentally. Through the first-principles calculations, the interface behavior and reaction mechanism between diamond and filler alloy can be well disclosed, and the composition of filler alloy can be optimized, which will be beneficial for synergistically realizing the enhanced interface bonding and reduced thermal damage of brazed diamond.

This paper aims to study the mechanism of hydrogen embrittlement in 12Cr2Mo1R(H) steel, which will help to provide valuable information for the subsequent hydrogen embrittlement research of this kind of steel, so as to optimize the processing technology and take more appropriate measures to prevent hydrogen damage.

The hydrogen diffusion coefficient of 12Cr2Mo1R(H) steel was measured by the hydrogen permeation technique of double electrolytic cells. Moreover, the influence of hydrogen traps in the material and experimental temperature on hydrogen diffusion behavior was discussed. The first-principles calculations based on density functional theory were used to study the occupancy of H atoms in the bcc-Fe cell, the diffusion path and the interaction with vacancy defects.

The results revealed that the logarithm of the hydrogen diffusion coefficient of the material has a linear relationship with the reciprocal of temperature and the activation energy of hydrogen atom diffusion in 12Cr2Mo1R(H) steel is 23.47 kJ/mol. H atoms stably exist in the nearly octahedral interstices in the crystal cell with vacancies. In addition, the solution of Cr/Mo alloy atom does not change the lowest energy path of H atom, but increases the diffusion activation energy of hydrogen atom, thus hindering the diffusion of hydrogen atom. Cr/Mo and vacancy have a synergistic effect on inhibiting the diffusion of H atoms in α-Fe.

This article combines experiments with first-principles calculations to explore the diffusion behavior of hydrogen in 12Cr2Mo1R(H) steel from the macroscopic and microscopic perspectives, which will help to establish a calculation model with complex defects in the future.

With excellent mechanic properties and hydrogen embrittlement (HE) resistance, 12Cr2Mo1R(H) steel is suitable to make hot-wall hydrogenation reactors. However, longtime exposure to a harsh environment of high-pressure hydrogen at medium temperature in practical application would still induce severe hydrogen uptake and eventually damage the mechanical properties of the steel. The study aims to evaluate the HE resistance of the steel under different tensile strain rates after hydrogen charging and analyze the hydrogen effect from atomic level.

This research studied the HE properties of 12Cr2Mo1R(H) steel by slow strain rate tests. Meanwhile, the effect of hydrogen on the structures and the mechanical properties of the simplified models of the steel was also investigated by first-principle calculations.

Experimental results showed that after hydrogen pre-charging in this work, hydrogen had little effect on the microstructure of the steel. The elongations and reduction of cross-sectional area of the samples reduced a lot, by contrast, the yield and tensile strengths changed slightly. The 12Cr2Mo1R(H) steel was not very susceptible to HE with a maximum embrittlement index of about 20.00%. First principles calculation results showed that after H dissolution, lattice distortion occurred and interstitial H atoms would preferentially occupy the tetrahedral interstitial site in bcc-Fe crystal and increase the stability of the supercells. With the increase of H atoms added into the simplified model, the steel still possessed a good ductility and toughness at a low hydrogen concentration, while the material would become brittle as the concentration of hydrogen continued to increase.

These finds can provide valuable information for subsequent HE studies on this steel.

The purpose of this paper is to investigate the structural, electronic and optical properties of pure zinc oxide (ZnO) and transition metal (Tm)-doped ZnO using Tm elements from silver (Ag) and copper (Cu) by a first-principles study based on density functional theory (DFT) as implemented in the pseudo-potential plane wave in CASTEP computer code.

The calculations based on the generalized gradient approximation for Perdew-Burke-Ernzerhof for solids with Hubbard U (GGA-PBEsol+U) were performed by applying Hubbard corrections U_d = 5 eV for Zn 3d state, U_p = 9 eV for O 2p state, U_d = 6 eV for Ag 4d state and U_d = 9.5 eV for Cu 3d state. The crystal structure used in this calculation was hexagonal wurtzite ZnO with a space group of P63mc and supercell 2 × 2 × 2.

The total energy was calculated to determine the best position for Ag and Cu dopants. The band structures and density of states show that Tm-doped ZnO has a lower bandgaps value than pure ZnO because of impurity energy levels from Ag 4d and Cu 3d states. In addition, Ag-doped ZnO exhibits a remarkable enhancement in visible light absorption over pure ZnO and Cu-doped ZnO because of its lower energy region and extended wavelength spectrum.

The results of this paper are important for the basic understanding of the 3d and 4d Tm doping effect ZnO and have a wide range of applications in designing high-efficiency energy harvesting solar cells.

This paper aims to study the structural, electrical and microwave properties of (Sr_0.6Ca_0.4) (Co_yMn_1−y) O₃ (0.2 ≤ y ≤ 1.0) thick-film ceramics.

The thick films of (Sr_0.6Ca_0.4) (Co_yMn_1−y) O₃ (0.2 ≤ y ≤ 1.0) on the alumina substrate have been delineated using screen printing technique. The structural analysis was carried out using an X-ray diffraction method and scanning electron microscopy. The direct current (DC) electrical resistivity is measured using a two-probe method. Microwave absorption was studied in the 8-18 GHz frequency range by using the Waveguide Reflectometer Method. The permittivity and permeability in the 8-18 GHz frequency range were measured by using Voltage Standing Wave Ratio slotted section method.

The thick films have orthorhombic perovskite structure with dominant (020) plane. By using first-principle calculation method, theoretical and experimental lattice parameter and cell volume of (Sr_0.6Ca_0.4) (Co_yMn_1−y) O₃ are matched with each other. The cobalt content changes the morphology from plates to needles. The DC electrical resistivity increases with increase in Co content and decreases with increase in temperature. (Sr_0.6Ca_0.4) (Co_yMn_1−y) O₃ thick film shows 75 per cent microwave absorption both in the X band and Ku band. The microwave permittivity and permeability decreases with increase in frequency and Co content.

Structural, electrical and microwave properties of (Sr_0.6Ca_0.4) (Co_yMn_1−y) O₃ (0.2 ≤ y ≤ 1.0). Thick film ceramics on alumina substrate is reported for the first time.

Using full-potential density functional calculations we have investigated the structural and electronic properties of graphene and some of its structural analogues, viz., monolayer (ML) of SiC, GeC, BN, AlN, GaN, ZnO, ZnS and ZnSe. While our calculations corroborate some of the reported results based on different methods, our results on ZnSe, the two dimensional bulk modulus of ML-GeC, ML-AlN, ML-GaN, ML-ZnO and ML-ZnS and the effective masses of the charge carriers in these binary mono-layers are something new. With the current progress in synthesis techniques, some of these new materials may be synthesized in near future for applications in nano-devices.

The enforcement of liquidated and ascertained damages (LADs) can be problematic when the amounts are poorly assessed and there are lapses in the administration of contracts. This paper seeks to investigate the relevance of LAD clauses in construction contracts in Ghana, as well as the methods employed in their assessment and enforcement.

A parallel survey method was adopted. Three sets of similar questionnaires (slightly modified) were administered to professionals in client, consultant and contractor organisations in contract administration roles, to explore their experiences in the assessment and enforcement of LADs.

LADs are not serving their purpose in construction contracts in Ghana. Clients have created situations that render LADs unenforceable. LAD amounts are also not genuine pre‐estimates of expected loss to be incurred, as assumptions and guesses rather than genuine calculations on a case‐by‐case basis are adopted in their assessment.

This research indicates that the enforcement of LADs can be enhanced if clients become more diligent in their contractual, mostly financial, obligations. Since a purposive sampling procedure was adopted, the findings and conclusions of this research are only tentative, but nevertheless raise serious issues regarding contract administration practices in Ghana.

THE Greater London Council's conference hall, which can hold several hundred people, was packed to capacity in the evening of March 3. The suspicion that it was a mass gathering to hear a party leader expound national issues was only dispelled by a realization that it was a trifle easy.

This study aims to investigate the potential of the decorated boron nitride nanocage (BNNc) with transition metals for capturing carbon monoxide (CO) as a toxic gas in the air.

BNNc was modeled in the presence of doping atoms of titanium (Ti), vanadium (V), chromium (Cr), cobalt (Co), copper (Cu) and zinc (Zn) which can increase the gas sensing ability of BNNc. In this research, the calculations have been accomplished by CAM–B3LYP–D3/EPR–3, LANL2DZ level of theory. The trapping of CO molecules by (Ti, V, Cr, Co, Cu, Zn)–BNNc has been successfully incorporated because of binding formation consisting of C → Ti, C → V, C → Cr, C → Co, C → Cu, C → Zn.

Nuclear quadrupole resonance data has indicated that Cu-doped or Co-doped on pristine BNNc has high fluctuations between Bader charge versus electric potential, which can be appropriate options with the highest tendency for electron accepting in the gas adsorption process. Furthermore, nuclear magnetic resonance spectroscopy has explored that the yield of electron accepting for doping atoms on the (Ti, V, Cr, Co, Cu, Zn)–BNNc in CO molecules adsorption can be ordered as follows: Cu > Co >> Cr > Zn ˜ V> Ti that exhibits the strength of the covalent bond between Ti, V, Cr, Co, Cu, Zn and CO. In fact, the adsorption of CO gas molecules can introduce spin polarization on the (Ti, V, Cr, Co, Cu, Zn)–BNNc which specifies that these surfaces may be used as magnetic-scavenging surface as a gas detector. Gibbs free energy based on IR spectroscopy for adsorption of CO molecules adsorption on the (Ti, V, Cr, Co, Cu, Zn)–BNNc have exhibited that for a given number of carbon donor sites in CO, the stabilities of complexes owing to doping atoms of Ti, V, Cr, Co, Cu, Zn can be considered as: CO →Cu–BNNc >> CO → Co–BNNc > CO → Cr–BNNc > CO → V–BNNc > CO → Zn–BNNc > CO → Ti–BNNc.

This study by using materials modeling approaches and decorating of nanomaterials with transition metals is supposed to introduce new efficient nanosensors in applications for selective sensing of carbon monoxide.