Crystal Lattice Parameters Research Articles

Photoluminescence optical and thermal quenching in heavily doped Gd3(Ga,Al)5O12:Ce, Mg single crystals: Dependence on the Ga3+, Ce3+, and Mg2+ concentration

Heavily doped single crystals of Gd3GaxAl5-xO12:Ce, Mg (x = 2.46–2.95) with different concentrations of Ce (0.016–0.188 at.%) and Mg (0–0.083 at.%) are investigated by the X-ray diffraction, photoluminescence, and thermoluminescence methods. Dependences of the luminescence characteristics, as well as crystal lattice parameters and distances between the Ce3+ and Mg2+ ions, on the Ga, Ce, and Mg concentration are studied. Mechanisms of the processes, resulting in the photoluminescence optical and thermal quenching and acceleration of decay kinetics, and the influence of the crystal composition on these processes are discussed. The role of close {Ce3+ - Mg2+Ga} pairs in these processes is considered. At T > 400 K, the luminescence thermal quenching is caused by the crossover process, while in the 200–350 K temperature range, by the electron transfer from the 5d1 excited state of Ce3+ to nearby defect levels (electron traps) located between the 5d1 level and the conduction band. The latter process results also in the appearance of thermally stimulated luminescence, and its efficiency depends on the Ga3+ content and concentration of intrinsic defects. The optimum concentrations of Ga3+ and Mg2+ ions in the investigated crystals are determined.

Effect of rare earth ions on the optical and electronic properties of defect chalcopyrite: Experimental and theoretical investigation

The present research is a systematic experimental and computational study focused on structural, electronic, and optical properties of ZnGa2S4 doped with neodymium rare earth ions for the first time. High-intensity, narrow-band luminescence peaks are observed in the visible and infrared regions by doping the matrix with Nd ions. These peaks in the background of the broadband spectrum are due to intercenter 4f-4f transitions of Nd3+ ions. The fact that the Raman peaks of the alloy crystal are more intense than that of the pure crystal confirms that the neodymium does not move freely in the lattice and occupies the place of defects. This confirms the results from our X-ray structural analysis. The crystal lattice parameters of the studied materials were determined as follows: a = 5.496 Å, c = 10.99 Å, c/a = 2. To explain the electronic, optical and magnetic properties, using ATK-DFT method, electronic energy band structure, density of states and optical spectrum for pure and doped with ZnGa2S4:Nd compound are computed and discussed. DFT result shows that impurity Nd leads to a decreased bandgap of ZnGa2S4 due to the hybridization of Nd-4d with S-3p orbital in the forbidden gap. The peaks in the optical spectrum are shifted toward the lower energy range for doped supercell.

A Comprehensive Study on the Parameters Affecting Magnesium Plating/Stripping Kinetics in Rechargeable Mg Batteries

AbstractMg metal anode‐based battery is a more sustainable, lower cost, and higher energy density alternative to Li‐ion. However, this battery chemistry also faces several challenges associated with the high charge density of Mg2+, including achieving high reversibility and low voltage hysteresis for Mg metal plating/stripping. While significant improvements are achieved in last decades, they involve rather complex electrolyte formulations and/or Mg salts difficult to produce, and the use of unpractical substrates such as platinum. Here, significant improvement in terms of Mg plating kinetics is achieved in electrolytes containing commercial magnesium bis(trifluoromethanesulfonyl)imide salt (Mg(TFSI)2) by using titanium substrate with similar crystal structure and lattice parameter as Mg leading to lower nucleation overpotential. Low salt concentration electrolyte and addition of dibutyl magnesium (Mg(butyl)2) also enable the formation of thinner interphase, richer in solvent based decomposition products, further improving Mg plating kinetics. This work highlights the complex role of Mg(butyl)2, often considered as a simple drying agent, and how it impacts ion solvation favoring the mobility of electroactive cationic species, paving the way toward better electrolyte design with improved cation transference number.

Studying the Effect of Composition on the Crystal Structure, Optical Properties, and Photogenerated Current Carriers Lifetimes in AgxCu1 – xGaSe2 (0 ≤ x ≤ 1) Solid Solutions

A set of AgxCu1 – xGaSe2 (0 ≤ x ≤ 1) solid solution powders has been prepared by solid-state synthesis. Using a combination of X-ray diffraction analysis and Raman spectroscopy, it has been found that the samples have a single-phase tetragonal structure (space group I-42d). It has been shown that their crystal lattice parameters do not follow Vegard’s law up to x ≈ 0.4. It has been revealed that the band gap of the samples also changes nonlinearly: initially it decreases and then increases. Studies of the low-temperature luminescence and microwave photoconductivity decay spectra have shown that a set of samples with x of 0 to ~0.4 and further in the region with x > 0.4 is characterized by an increase in the photogenerated current carrier lifetime in AgxCu1 – xGaSe2 powders. The observed effect is apparently attributed to the replacement of deep charge carrier traps, such as selenium vacancies, by shallower cation vacancies.

Interfacial designability of high-entropy oxides reinforced aluminum-matrix composites via deformation-driven metallurgy towards high strength-ductility

Undesirable interfacial relationships cause the “strength-ductility trade-off” issue in conventional ceramic-reinforced aluminum-matrix composites, with interfacial structure mismatch being the key factor. The rock-salt type of High-entropy oxide (HEO), which exhibited a crystal structure and lattice parameters similar to those of aluminum, was exploited to address it. The interfacial mismatch with the pure aluminum matrix was 3.4 % after further optimization. Deformation-driven metallurgy, a solid-state preparation method, was employed to adapt the novel reinforcements. This low-temperature characteristic prevented the decomposition of the high-entropy phase, maintaining the interfacial structure. Severe plastic deformation facilitated the refinement and redistribution of HEOs, providing more interfacial bonding sites. The prepared composites exhibited a superior balance of strength and ductility (ultimate tensile strength of 304 ± 3 MPa and elongation of 33 ± 2.0 %), representing a significant improvement over conventional ceramic-reinforced aluminum-matrix composites due to the optimized interfacial relationship.

F-doping effects on microstructure and electrochemical performance of cathode material Li1.2Mn0.54Ni0.13Co0.13O2

Lithium-rich manganese-based (Li-rich Mn-based) cathode materials possess high specific capacity, low self-discharge rate and steady working voltage, but cycle performance and rate performance need to be further improved. In this study, cathode materials Li1.2Mn0.54Ni0.13Co0.13O2-xFx (x = 0, 0.02, 0.05, 0.08) are synthesized by the co-precipitation method with the two-step calcination process. And the F-doping effects on the microstructure and the electrochemical performance are investigated in the cathode materials Li1.2Mn0.54Ni0.13Co0.13O2. The results indicate that among all the F-doped cathode materials, the crystal lattice parameters are increased, order degree and stability of the layered structure are improved. As for x = 0.05, cathode material Li1.2Mn0.54Ni0.13Co0.13O1.95F0.05 (LMO-F0.05) shows the best cycle performance and rate performance with its capacity retention rate 87.7% after 100 cycles at 0.2 C and discharge capacity 117 mAh g−1 at 5 C high power. It can be seen that F doping is a simple and crucial strategy to promote the Li ion diffusion and develop high performance layered cathode materials.

Studies of Phase Transformation Kinetics in the System of Nanocrystalline Iron/Ammonia/Hydrogen at the Temperature of 350 °C by Means of Magnetic Permeability In Situ Measurement

The kinetics of phase transformations in the nitriding process α-Fe → γ’-Fe4N → ε-Fe3-2N of the pre-reduced iron ammonia synthesis catalyst was investigated under in situ conditions (atmospheric pressure, 350 °C) by measuring changes of mass, gas phase composition, and magnetic permeability in a differential tubular reactor. The iron nanocrystallite size distribution according to their specific active surface areas was measured, and it was found that the catalyst is bimodal as the sum of two Gaussian distributions, also differing in the value of the relative magnetic permeability. Relative magnetic permeability of small α-Fe crystals in relation to large crystals is higher by 0.02. In the area of α → γ’ transformation, the magnetic permeability dependencies change, proving the existence of two mechanisms of the α-Fe structure change in the α-Fe → γ’-Fe4N transformation. In the first area, a solution of α-Fe (N) is formed with a continuous and insignificant change of the crystal lattice parameters of the iron lattice. In the second area, there is a step, oscillatory change in the parameters of the iron crystal lattice in FexN (x = 0.15, 0.20, 0.25 mol/mol). In the range of γ’-Fe4N → ε-Fe3-2N transformation, a solution is formed, with nitrogen concentration varying from 0.25–0.45 mol/mol. During the final stage of the nitriding process, at a constant value of the relative magnetic permeability, only the concentration of nitrogen in the solution εr increases. The rate of the phenomenon studied is limited by a diffusion rate through the top layer of atoms on the surface of iron nanocrystallite. The estimated value of the nitrogen diffusion coefficient varied exponentially with the degree of nitriding. In the area of the solution, the diffusion coefficient is approximately constant and amounts to 5 nm2/s. In the area of oscillatory changes, the average diffusion coefficient changes in the range of 3–11 nm2/s, and is inversely proportional to the nitrogen content degree. The advantage of the research method proposed in this paper is the possibility of simultaneously recording, under reaction conditions, changes in the values of several process parameters necessary to describe the process. The research results obtained in this way can be used to develop such fields of knowledge as heterogeneous catalysis, materials engineering, sensorics, etc.

Crystal growth and characterization of Fe1+δSe1-xTex (0.5 ≤ x ≤ 1) from LiCl/KCl flux

An eutectic LiCl/KCl flux method in a horizontal configuration has been used to grow a series of homogeneous Fe1+δSe1-xTex single crystals of high quality with 0.5 ≤ x ≤ 1. Compared with previously used melt-growth method, the stable crystallization process in LiCl/KCl flux below their peritectic temperatures results in better homogeneity and crystalline perfection identified by energy dispersive spectrometer and x-ray diffraction. The interstitial Fe value δ remains small within 0.5 ≤ x ≤ 0.85 where the superconducting temperature TC is not sensitive to the Te content with sharp superconducting transition widths ΔTC < 1 K and a maximum of TC = 14.3 K at x = 0.61. The value δ starts to increase quickly accompanied by a deviation of linear behavior of crystal lattice parameters as well as the broadening of ΔTC = 2.1 K at x = 0.91, then suddenly rises up to δ > 0.1 followed by the disappearance of superconductivity and emergence of antiferromagnetic order at x ≥ 0.96. We also observed a metallic to semiconducting transition in the normal state resistivity of Fe1+δSe1-xTex with increasing Te content which is related to a localized electronic state induced by the interstitial Fe. The interstitial Fe value δ might be a key physical parameter to understand various properties of Fe1+δSe1-xTex system.

Structural evolution of zirconium diboride under gamma irradiation and thermal annealing

Understanding the thermal properties and enhancing the performance of zirconium diboride (ZrB2) under extreme conditions is crucial, especially given its role as a burnable absorber in nuclear fuel pellets and its potential applications in accident-tolerant fuels. This study explores the structural alterations of ZrB2 crystals induced by gamma irradiation and subsequent thermal annealing. ZrB2 crystals were exposed to absorption doses of 300 kGy, 1000 kGy, 1500 kGy, and 3000 kGy using a 60Co gamma source, followed by thermal treatment at 1173 K under vacuum conditions. Also, Monte Carlo simulations were utilized to analyze the energy deposition and distribution of gamma quanta within the material during irradiation, highlighting Compton effects up to 0.23 MeV. X-ray diffraction analysis elucidated the impact of gamma radiation on ZrB2 crystal lattice parameters, space group, and volume expansion coefficient. Post-irradiation analysis revealed a maximum degree of amorphization and investigated mechanisms governing lattice parameter expansion. Thermal annealing at 1173 K significantly enhanced crystallinity, reducing amorphization to 0.2 % at an absorption dose of 3000 kGy and facilitating the restoration of the crystal's columnar structure. This comprehensive investigation provides insights into the intricate interplay between gamma irradiation, thermal processing, and resulting structural changes in ZrB2 nanocrystals, essential for applications in radiation-exposed environments.

Indexing neutron transmission spectra of a rotating crystal.

Neutron time-of-flight transmission spectra of mosaic crystals contain Bragg dips, i.e., minima at wavelengths corresponding to diffraction reflections. The positions of the dips are used for investigating crystal lattices. By rotating the sample around a fixed axis and recording a spectrum at each rotation step, the intensity of the transmitted beam is obtained as a function of the rotation angle and wavelength. The questions addressed in this article concern the determination of lattice parameters and orientations of centrosymmetric crystals from such data. It is shown that if the axis of sample rotation is inclined to the beam direction, the reflection positions unambiguously determine reciprocal-lattice vectors, which is not the case when the axis is perpendicular to the beam. Having a set of such vectors, one can compute the crystal orientation or lattice parameters using existing indexing software. The considerations are applicable to arbitrary Laue symmetry. The work contributes to the automation of the analysis of diffraction data obtained in the neutron imaging mode.

Performance and sensitivity mechanism of the 1,3,5-trinitro-2,4,6-trinitroaminobenzene (TNTNB)

Recently, a new type of high-energy explosive (TNTNB) has been synthesized. Before fully understanding its detonation performance and safety features, it is necessary to conduct certain studies on its basic physical properties. For this purpose, we have employed first-principles methods to investigate the structural, electronic, vibrational, and thermal properties of TNTNB. The optimized lattice parameters of TNTNB crystals differ from the experimental values by less than 2 %. The electronic properties calculation results show that TNTNB has an indirect bandgap of 2.1508 eV. The phonon dispersion and density of phonon states indicate that its phonon bath modes region is 0–245 cm−1, and the doorway modes region is 245–735 cm−1. Additionally, the calculated energy transfer rate is 3.460 × 1012 J/K/mol, and the phonon-vibration coupling coefficient is 3.31. The zero-point energy calculated from the density of phonon states is 1669.06 kJ/mol, and the isochoric heat capacity at 300 K is 1441.48 J/K/mol.

Tailoring the geometry of visible and near-infrared light active CuSe nanostructure for enhanced photocatalytic activity

Semiconductor photocatalysts play a pivotal role in fostering a sustainable environment by harnessing solar energy directly into chemical energy to achieve various photocatalytic processes. Therefore, a visible-infrared active photocatalyst is the next level of demand for solving the alarming environmental issues. In this regard, the present article reports the investigations of crucial mechanisms and conditions leading to pure and defect-free hexagonal 2D CuSe nanosheets (NSs) and the influence of their structural architecture on visible-infrared active photocatalytic performance. Here, it was achieved by the conventional hydrothermal method by varying the pH of the reaction mixture. XRD analysis was used to examine the crystal structure and lattice parameters of CuSe NSs. The presence of H+ ions was suggested to significantly influence the observed anisotropic crystallite growth across different pH conditions. EDS and XPS analysis exhibited the purity and stoichiometry of 2D CuSe NSs, revealing that the obtained stoichiometry was consistent with CuSe composition. The morphological characteristics were investigated using FE-SEM as well as HR-TEM analyses, and the specific surface area was determined using Brunauer-Emmett-Teller analysis in which a significant change occurred in response to the variation in reaction conditions. The optical properties of optimized 2D CuSe NSs show excellent absorption in the visible and near-infrared region utilizing full solar with a notable decrease in emission intensity, suggesting a reduction in recombination rates due to pH-induced changes in the nanoarchitecture. Herein, methylene blue, a well-established model dye, was used as a probe to assess the photocatalytic activity of the synthesized CuSe NSs. Notably, the CuSe NSs synthesized under neutral conditions demonstrate a remarkable methylene blue degradation efficiency, reaching approximately 98 % within approximately 45 minutes, indicating a high degradation rate. Finally, an in-depth exploration into the intricacies of photocatalytic performance, degradation mechanisms, and the recyclability test was conducted, accompanied by a thorough investigation into the feasibility of CuSe NSs for their practical application in photocatalytic wastewater treatment.

Hydrogen penetration into the NiTi superelastic alloy investigated in-situ by synchrotron diffraction experiments

Microstructural changes induced by a hydrogen permeation into the NiTi superelastic alloy were investigated in-situ using the X-ray synchrotron diffraction. A new design of an electrochemical cell enabled to uncover time and position dependent processes under a flat alloy surface exposed to the cathodic hydrogen. The diffraction data supported by thermo-elastic FEM calculations helped to quantify an evolution of compressive stresses in the B2 austenitic phase hosting hydrogen atoms. The compressive stress state initiates a formation of martensitic phases starting from the exposed surface layer and advancing into the alloy volume with increasing time of hydrogen charging. We have performed the ab-initio DFT study in order to rationalize volumetric changes associated with variations in the B2 austenite and B19′ martensite lattice parameters. The numerical results also contributed to the identification of a new hydride phase with orthorhombic crystal structure and lattice parameters a = 0.8505 nm, b = 0.7366 nm and c = 0.4722 nm.

Synthesis and Structure of Barium Hexaferrite BaFe12–xInxO19 (x = 0–1)

This study presents the results of the synthesis and examination of indium-substituted barium hexaferrite samples with the formula BaFe12–xInxO19. The ferrites were obtained via a solid state synthesis method. The substitution level of indium, represented by x(In), was varied from 0 to 1 in 0.25 increments. The stoichiometric formulas of the compounds were calculated using the EDS data. The powder X-ray diffraction analysis indicated that all samples form a single crystalline phase with the M-type hexaferrite structure. Parameters of the crystal unit cell were calculated from powder diffraction data. An expansion of the crystal lattice parameters was observed as iron was substituted with indium, from x = 0 to x = 0.84. The Curie temperatures of the synthesized ferrites were determined using differential scanning calorimetry (DSC) method. It is established that the Curie temperature decreases from 452 to 292°C with In content growth from x = 0 to x = 0.84 in the BaFe12–xInxO19.

Anharmonic and quantum effects in Pm3̄ AlM(M = Hf, Zr)H6 under high pressure: A first-principles study.

First-principles calculations were employed to investigate the impact of quantum ionic fluctuations and lattice anharmonicity on the crystal structure and superconductivity of Pm3̄ AlM(M = Hf, Zr)H6 at pressures of 0.3-21.2GPa (AlHfH6) and 4.7-39.5GPa (AlZrH6) within the stochastic self-consistent harmonic approximation. A correction is predicted for the crystal lattice parameters, phonon spectra, and superconducting critical temperatures, previously estimated without considering ionic fluctuations on the crystal structure and assuming the harmonic approximation for lattice dynamics. The findings suggest that quantum ionic fluctuations have a significant impact on the crystal lattice parameters, phonon spectra, and superconducting critical temperatures. Based on our anharmonic phonon spectra, the structures will be dynamically stable at 0.3GPa for AlHfH6 and 6.2GPa for AlZrH6, ∼6 and 7GPa lower than pressures given by the harmonic approximation, respectively. Due to the anharmonic correction of their frequencies, the electron-phonon coupling constants (λ) are suppressed by 28% at 11GPa for AlHfH6 and 22% at 30GPa for AlZrH6, respectively. The decrease in λ causes Tc to be overestimated by ∼12K at 11GPa for AlHfH6 and 30GPa for AlZrH6. Even if the anharmonic and quantum effects are not as strong as those of Pm3̄n-AlH3, our results also indicate that metal hydrides with hydrogen atoms in interstitial sites are subject to anharmonic effects. Our results will inevitably stimulate future high-pressure experiments on synthesis, structural, and conductivity measurements.

Combined X-ray Diffraction Analysis and Quantum Chemical Interpretation of the Effect of Thermal Neutrons on the Geometry and Electronic Properties of CdTe

Objective: Substantiation of the result of the interaction of thermal neutrons with CdTe crystals by quantum-chemical methods and comparison of the experimental results with the results of quantum-chemical calculations. Methods: Single crystal samples of cadmium telluride (CdTe) were obtained by a modified Bridgman method. The plates cut from the single crystal were subjected to mechanical grinding with abrasive paper of the type P1,200-P4,000, mechanical polishing with silver paste. To clean the surface of the plate from contamination, it was washed in ethyl alcohol. In the experimental part of the work, the influence of low thermal neutron fluxes on the structural parameters of CdTe was studied. The samples were irradiated with a thermal neutron flux in the range from 2.64×107 neutron/cm2 to 1.85×109 neutron/cm2. To study the structure of CdTe crystals, the method of X-ray structural analysis was used, using a DRON-3 X-ray diffractometer. In the second part of the work, computer modeling of the process of interaction of thermal neutrons on CdTe crystals was carried out. Results: X-ray diffraction analysis of the crystals showed that as a result of irradiation with low thermal neutron fluxes, the structural parameters of CdTe improve, as evidenced by the ordering of the crystallites. In addition, in this region of the thermal neutron flux the resistance of the crystals decreases. Conclusion: Calculations of the crystal lattice parameters of CdTe are in good agreement with experimental data. The electronic and optical properties of CdTe have been studied. A decrease in the band gap after irradiation with thermal neutrons has been shown.

Solid solutions in disulfide systems Re(IV)S&lt;sub&gt;2&lt;/sub&gt;–Ti(IV)S&lt;sub&gt;2&lt;/sub&gt;, Re(IV)S&lt;sub&gt;2&lt;/sub&gt;–Mo(IV)S&lt;sub&gt;2&lt;/sub&gt;, and Re(IV)S&lt;sub&gt;2&lt;/sub&gt;–W(IV)S&lt;sub&gt;2&lt;/sub&gt;

Objectives. Chalcogenides of transition elements with low oxidation states, as well as their substituted derivatives, remain a poorly studied class of chemical compounds. Rhenium disulfide has many distinctive features and great application potential as a new twodimensional semiconductor. This is due to its unusual structure and unique anisotropic properties. The presence of weak interlayer bonding and a unique distorted octahedral (1T) structure suggests the possibility of creating new phases on its basis. The aim of this work is to obtain and study phases in systems Re(IV)S2–Ti(IV)S2, Re(IV)S2–Mo(IV)S2, and Re(IV)S2–W(IV)S2.Methods. The samples were obtained by high-temperature solid-phase ampoule synthesis in a vacuum. The study was carried out using X-ray phase analysis and X-ray photoelectron spectroscopy.Results. The regions of existence of solid solutions, intercalates and two-phase regions in the resulting systems were established.Diffraction patterns were obtained for the new phases and the crystal lattice parameters were calculated. Based on data relating to the binding energies of core electrons with the nucleus, the study showed the valence states of the elements after synthesis. The study also confirmed that all phases obtained as a result of synthesis contain transition elements in the oxidation state (IV).Conclusions. Intercalated solid solutions are formed in areas rich in rhenium, while in areas close to titanium and molybdenum disulfides, intercalated phases are attained. In the ReS2–WS2 system there is a region of solid solutions, including 30, 50, and 70 mol % rhenium disulfide. Their structure is a polymorphic modification of the structure of the original components. The presence of rhenium, molybdenum, and tungsten in these phases in the oxidation state (+IV) was confirmed. The data obtained on phase formation in dichalcogenide systems can be practically used in the creation of materials with unique electronic, magnetic, and optical properties with a wide range of applications.

Impact on preferred orientation and crystal strain behavior of nanocrystal anatase-TiO2 by X-ray diffraction technique

The primary goal of this research outline is the conversion of titanium isopropoxide (TTIP) at 50.0 °C to form a high crystalline preferred oriented predominant (101) with a low crystal strain of 90.0 % anatase-TiO2 phase. With the interval of time, the peptizing agent (IP) reacts to an acidic aqueous medium and preferential growth of anatase-TiO2 has been identified. Exhaustive recombination in X-ray diffraction (XRD) analysis ensures the crystal strain, lattice volume, lattice parameters, d-spacing and crystallite size. UV–vis-NIR showed maximum absorption of 320.0 nm with 0.78 a.u. at blue shift for decreasing nano-size and smaller bandgap 3.0313 eV of larger dimensions anatase-TiO2. The preferred orientation also revealed by nanobeam diffraction (NBD) of TEM enables qualitative lattice type and highly crystal orientated predominant (101) plane 5.60 nm−1 in a diffraction pattern imposed on 200.0 kv parallel electron bean from LaB6 filament.

Resynthesis of Ni-rich lithium nickel manganese cobalt oxide cathode materials from the industrial leachate of spent Li-ion batteries: The effect of PF6− species from electrolyte

A significant rise in the generation of spent Li-ion batteries (LIBs) is expected due to the widespread usage of LIBs in various applications. The benefit of spent LIB valorization can be maximized by a high value-added recycling process. The resynthesis of cathode active materials (CAMs), a promising recycling method that directly produces CAMs from LIB leachate, is explored in this study. We resynthesize Ni-rich LiNi0.9Co0.05Mn0.05O2 (NCM955) CAMs via coprecipitation and sintering by varying the amount of PF6−, which can raise environmental concerns, in industrial LIB leachate. Our first employment of glow discharge mass spectrometer in the investigation of PF6− decomposition behavior reveals that the small amounts of PO43− are precipitated into NCM precursors and F− remains in the leachate during resynthesis process. The incorporation of PF6− species during the coprecipitation results in an enlargement of crystal lattice parameters. The incorporated PF6− species increases the ratio of Ni2+ to Ni3+ and leads to the formation of LixPOyFz on the surface of NCM, which exerts a positive effect on the overall LIB performance. This study is the first attempt where the effect of PF6− species from LIB electrolyte is investigated in the resynthesis of the state-of-the-art NCM955 from industrial LIB leachate.

Changes in the Crystal Lattice Parameters of Bismuth Films on Substrates with Different Thermal Expansion

AbstractDue to the sensitivity of the electronic structure of semi‐metals to small distortions of the crystal lattice, the study of the electrical and galvanomagnetic properties of bismuth films requires taking into account the deformation that occurs in the film‐substrate system due to the difference in the thermal expansion of the film and substrate materials. The magnitude of these deformations plays an important role in analyzing the temperature dependencies of the transport properties of charge carriers. The paper presents an experimental study of the magnitude of deformation of bismuth films on various substrates at 300 and 77 K using X‐ray diffraction. Changes in the lattice constant of crystallites, the trigonal axis of which is perpendicular to the film plane, depending on the substrate material, are obtained. A comparison between the assessment of the deformation of these crystallites in the film plane based on Hooke's law and the difference in the coefficients thermal expansion of the film and substrate materials is made.