Simulation and computer studies of the structural and physical properties of hydroxyapatite (HAP) with different defects are presented in this review. HAP is a well-known material that is actively used in various fields of medicine, nanotechnology, and photocatalytic processes. However, all HAP samples have various defects and are still insufficiently studied. First of all, oxygen and OH group vacancies are important defects in HAP, which significantly affect its properties. The properties of HAP are also influenced by various substitutions of atoms in the HAP crystal lattice. The results of calculations by modern density functional theory methods of HAP structures with these different defects, primarily with oxygen and hydroxyl vacancies are analyzed in this review. The results obtained show that during the structural optimization of HAP with various defects, both the parameters of the crystallographic cells of the HAP change and the entire band structure of the HAP changes (changes in the band gap). This affects the electronic, optical, and elastic properties of HAP. The review considers the results of modeling and calculation of HAP containing various defects, the applied calculation methods, and the features of the effect of these defects on the properties of HAP, which is important for many practical applications.

High-temperature powder sintering is an integral part of the dense ceramic manufacturing process. In order to find the optimal conditions for producing a ceramic product, the information about its behavior at high temperatures is required. However, the data available in the literature are very contradictory. In this work, the thermal stability of hydroxyapatite prepared by a solid-state mechanochemical method and structural changes occurring during sintering were studied. Stoichiometric hydroxyapatite was found to remain as a single-phase apatite structure with the space group P63/m up to 1300 °C inclusively. A further increase in the sintering temperature leads to its partial decomposition, a decrease in the crystallite size of the apatite phase, and the appearance of significant structural strains. It was shown that small deviations from stoichiometry in the Ca/P ratio upward or downward during the hydroxyapatite synthesis lead to a significant decrease in the thermal stability of hydroxyapatite. An apatite containing almost no hydroxyl groups, which is close to the composition of oxyapatite, was prepared. It was shown that the congruent melting of stoichiometric hydroxyapatite upon slow heating in a high-temperature furnace does not occur. At the same time, the fast heating of hydroxyapatite by laser radiation allows, under certain conditions, its congruent melting with the formation of a recrystallized monolayer of oxyhydroxyapatite. The data obtained in this study can be used when choosing sintering conditions to produce hydroxyapatite-based ceramics.

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The peculiarities of the solid-state interaction in the HfC-Ir system have been studied within the 1000-1600 °C temperature range using a set of modern analytical techniques. It was stated that the interaction of HfC with iridium becomes noticeable at temperatures as low as 1000-1100 °C and results in the formation of HfIr-based substitutional solid solution. The homogeneity range of the HfIr phase was evaluated and refined as HfIr-HfIr. The durability of the HfIr-based system under extreme environmental conditions was studied. It was shown that the HfIr-based material displays excellent ablation resistance under extreme environmental conditions. The benefits of the new designed material result from its relative oxygen impermeability and special microstructure similar to superalloys. The results obtained in this work allow us to consider HfIr as a very promising candidate for extreme applications.

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