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First-principles computations based on the density functional theory within the generalised gradient approximation and introduced intra-atomic interaction term for strongly correlated electrons (DFT+U method) has been used in this work. Ti impurity doping in the α-Cr 2 O 3 crystal has been carried out considering single defect model within the periodic crystalline structure. Atomic...
Calculated values of the viscosity, thermal conductivity and electrical conductivity of nitrogen and mixtures of nitrogen and hydrogen, including ammonia and hydrazine, at high temperatures are presented. Combined ordinary, pressure, temperature and electric field diffusion coefficients are also given for the mixtures. The calculations, which assume local thermodynamic equilibrium, are performed for...
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