A new Modified Embedded Atom Method (MEAM) potential for zirconium and hydrogen, called the second nearest-neighbor MEAM (2nnMEAM), was created to more effectively simulate the
stacking fault energy of different zirconium hydrogen solid solutions along the < 0110 > path of the hexagonal closely packed (hcp) lattice basal plane.
The
2nnMEAM
is
a binary alloy MEAM with a less severe screening function that enables the potential to include longer range interactions between atoms. The 2nnMEAM is required because the existing MEAM potential for zirconium and hydrogen, developed by
Dr.M.Baskes (in the text referred to as the MEAM potential), although useful for bulk tests of basic physical properties of different zirconium hydrogen phases, was not capable to model the energetics associated with basal slip.