Algorithm for analysis of pore size distribution based on results of molecular dynamic simulations

We develop an algorithm for searching of pores in the condensed phase and determination of their sizes from the set of coordinates of the atomic centers obtained as a result of the molecular dynamics simulation. The algorithm is based on dividing the simulation cell into subcells with dimensions less than the average interatomic distance; the subcells are considered empty or filled depending on the distances to the centers of the nearest atoms. The algorithm is tested and applied for analyzing the size distribution of cavities in aluminum melt under high rate tension at the strain rate of 100/ns at the temperature of 1100 K. It is shown that at early stages of pore formation and growth, the size distribution of pores is close to the exponential one; the deviation from the exponential distribution occurs for largest pores.