Evaluation of titanium solubility in beryllium oxide from quantum mechanic calculation

Based on the results of calculations of the enthalpy of formation of beryllium oxide doped with titanium, obtained using quantum-chemical calculations within the framework of the DFT theory, the limit of solubility of titanium in BeO was estimated. Using the example of titanium-doped beryllium oxide, a technique for the numerical estimation of the limit of solubility of impurities in crystals is considered, based on the use of the results of ab initio quantum-chemical calculations. The technique can be used to assess the solubility limit of various impurities in inorganic compounds and ceramic materials based on them. Il. 1, bibliography: 7 titles.