A molecular dynamics study about graphite and boron coated graphite at reactor temperatures

Nuclear graphite is exclusively produced as a moderator and reflector material in nuclear industry. It has low density, high strength, low thermal expansion, high thermal conductivity, high hardness and good thermal resistance. We simulated graphite structure in a box using LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator) to obtain heat flux, atomic displacements, pressures and total energy values for 300 K (room temperature), 1273 K (gas-cooled reactor operating temperature) and graphite temperatures in the reactor (from 573 K to 1123 K). Also boron coated graphite (BCG) was investigated by the same method and to estimate the same parameters.