This article discusses both practical and theoretical aspects of operation of Li‐ion batteries. Herein, structural, transport, and electrochemical properties as well as electronic structure of Cu‐substituted LiNi0.9–y–z Co y Mn0.1Cu z O2 mixed oxides—candidate cathode materials for Li‐ion batteries—of the material are reported. The presented data show that copper has a beneficial effect on electronic transport properties, lithium diffusion, and cathodes performance. Battery on the base on the developed LiNi0.88–y Co y Mn0.1Cu0.02O2 cathode materials is characterized by high voltage, high capacity, and high rate capability, which guarantees high energy and power densities. The correlation between the results of electronic structure calculations, the transport properties, and electrochemical behavior of Li x Ni0.58Co0.3Mn0.1Cu0.02O2–δ cathode is shown.

The research focused on the influence of cerium on the chemical composition and morphology of non-metallic inclusions in pre-oxidised steel to which Al, Ca, and Ce was added in different amount and order. Calculations were carried out using our own computer program. The simulation results obtained according to two calculation models helped identify precipitates from the Ce–O–S system. The possibility of CeN formation was also identified. The trace amounts of these inclusions were also found in the results. Consideration of the physicochemical phenomena at the boundary, as well as the interfacial partitioning and the sulfur partition coefficient, influences the favourable chemical composition of the inclusions, limiting it mainly to compounds from the Al2O3, Ce2O3, and CaS systems. It was found that the addition of Ce before Ca causes the elimination of MnS precipitates and Ca-containing inclusions in the steel.

The program Bi-Growth were used for simulating the formation of non-metallic inclusions (REM-O-S), and their growth. In the process of refining, the non-metallic inclusions are heterogeneous and create a mixture of different oxides or oxides and sulfides. These compounds are a consequence of the introduction of metals and ferroalloys in the form of complex deoxidants. The current work proposes a solution to the bi-growth of oxide and sulfide precipitates by focusing on the formation of precipitates after introducing REM to steel. Because high mixing energies are used during refining, the role of reactant diffusion into the reaction zone was neglected, and the system was treated as perfectly homogeneous in terms of chemical composition. Each precipitate was assumed to grow only on its surface, e.g REMxOy. In this case, the particle growth rate was found to depend solely on the concentration of all three components (REM,O,S).

The current work deals the phenomenon of non-metallic inclusions as a result of the addition of Yttrium as an alloying component. The order of introducing individual components determines its final content in steel. This problem was analyzed using the WYK_Stal program developed at AGH-UST. Individual cases were considered using the accepted thermodynamics models based on Wagner’s formalism. The study of Y2O3 and Y2S3 phase precipitation and the relationship between the addition of Y, Al, Ca, O and S in molten steel was studied using the thermodynamic models. Based on the simulation, the authors stated that, the introduction of aluminum as the final deoxidizer into the liquid steel before the yttrium, results in the formation of non-metallic oxide inclusions. The low oxygen content in the metal bath promotes the formation of yttrium sulphide. In the case of calcium dosing, it is reasonable that, the yttrium is introduced after this element, which limits the losses on the formation of the yttrium sulphide phase.