Quantum-mechanical study of the dopants ($\mathrm{C}$ and $\mathrm{P}$) influence on the durability characteristics of ferrite ($\alpha-\mathrm{Fe}$)

Density functional theory and pseudopotentials were used to study reaction of the ferrite grain interface (pure and doped with $\mathrm{C}$ and $\mathrm{P}$) on mechanical actions. It was shown that carbon increases the tensile strength, while phosphorus decreases it. As for the shift modulus, effect is more complicated: both dopants ($\mathrm{C}$ and $\mathrm{P}$) increase the shift modulus, but influence of phosphorus is stronger.