2 Works

EAM potential (LAMMPS cubic hermite tabulation) for Ni developed by Stoller et al. (2016) v000

Roger Stoller, Artur Tamm, Laurent Karim Béland, German Samolyuk, George Stocks, Alfredo Caro, Lyudmila Slipchenko, Yuri Osetsky, Alvo Aabloo, Mattias Klintenberg & Yang Wang
This is an EAM potential for high-energy collisions in nickel. It is fitted using a procedure that involves the use of ab initio calculations to determine the magnitude and spatial dependence of the pair interactions at intermediate distances, along with systematic criteria for choosing the joining parameters.

EAM potential (LAMMPS cubic hermite tabulation) for the Fe-Ni-Cr system developed by Beland et al. (2017) v000

Laurent Karim Béland, Artur Tamm, sai Mu, German Samolyuk, Yuri Osetsky, Alvo Aabloo, Mattias Klintenberg, Alfredo Caro & Roger Stoller
This is a modification of an existing embedded-atom method FeNiCr potential to handle short-range interactions. Density functional theory is used to calculate the energetics of two atoms approaching each other, embedded in the alloy, and to calculate the equation of state of the alloy as it is compressed. The pairwise terms and the embedding terms of the potential are modified in accordance with the ab initio results.

Registration Year

  • 2022
    2

Resource Types

  • Software
    2