Research of an algorithm for crystal lattice parameter identification based on the gradient steepest descent method

In the analysis of a crystalline substance, the problem of crystal lattice parameter identification is of a great interest. However, the existing methods for solving this problem, such as the Bravais cell parameters estimation method and Wigner-Seitz cell volume estimation method, do not provide the required level of accuracy. Aiming to address the problem of low identification accuracy, the paper proposes an algorithm for crystal lattice parameter identification based on the gradient steepest descent method. The study of the feasibility of the structure parameter identification is carried out using a large set of distorted lattices. The results obtained show a significant increase in the identification accuracy in comparison with the above-mentioned parameter identification methods.