MEAM interatomic potentials of Ni, Re, and Ni–Re alloys for atomistic fracture simulations

摘要

Second nearest neighbor modified embedded atom method (2NN-MEAM) interatomic potentials are developed for the Ni, Re, and Ni–Re?binaries. To construct the potentials, density functional theory (DFT) calculations have been employed to calculate fundamental physical properties that play a dominant role in fracture. The potentials are validated to accurately reproduce material properties that correlate with material’s fracture behavior. The thus constructed potentials were applied to perform large scale simulations of mode I fracture in Ni and Ni–Re?binaries with low?Re?content. Substitutional?Re?did not alter the ductile nature of crack propagation, though it resulted in a monotonous increase of the critical stress intensity factor with?Re?content.