Accelerated Monte Carlo method for calculation of sink strengths of absorbing surfaces for 3-D migrating particles in crystals of the cubic system

• Published in: Journal of nuclear materials 2020-04, Vol.531, p.152006, Article 152006
• Main Authors: Sivak, A.B., Sivak, P.A., Chernov, V.M.
• Format: Article
• Language: English
• Subjects: Accelerated algorithms; Algorithms; Crystal lattices; Crystals; Diffusion; Lattice vacancies; Mathematical analysis; Monte Carlo; Monte Carlo simulation; Self-interstitial atom; Sink strengths; Vacancy
• ISSN: 0022-3115; 1873-4820
• DOI: 10.1016/j.jnucmat.2020.152006

An accelerated (compared to the standard “residence-time” algorithm) Monte Carlo method for the calculation of the sink strengths of absorbing surfaces for particles in crystals of the cubic system has been suggested. On its basis, several algorithms have been developed which allow one to calculate the sink strengths either without any systematic inaccuracy or with its low and controlled magnitude. These algorithms have been tested by calculating the sink strengths of absorbing surfaces of different geometry (spherical, toroidal, cylindrical and planar) for particles (self-interstitial atoms, vacancies) in a crystal with BCC lattice. The use of the developed algorithms accelerates the calculations for low volume fractions of absorbers by orders of magnitude. •A new method allows accelerating sink strengths calculations by orders of magnitude.•This method takes full account of the discreteness of the crystal lattice.•Systematic inaccuracy is absent or has low and controlled magnitude.•Sink strengths are calculated for absorbers of various geometry in a bcc crystal.