Schrödinger

About: Schrödinger is a based out in . It is known for research contribution in the topics: Sputtering & Ion. The organization has 1621 authors who have published 2200 publications receiving 81554 citations.

Round robin computer simulation of ion transmission through crystalline layers

Abstract: Round robin computer simulations were performed by 11 groups using 6 different molecular dynamics codes and 6 different binary collision approximation codes. The process simulated is the transmission of 0.2 keV, 0.5 keV, and 1.0 keV B atoms through 9 monolayers of <001⪢Si and the transmission of 1.0 keV Ar atoms through 5 monolayers of <001⪢Cu. In all cases the energy distribution and the angular distribution of the transmitted atoms have been calculated with and without taking into account the interaction between the target atoms. The results of the simulations with the different molecular dynamics codes are in good agreement. The binary collision approximation results are compared with each other and with the molecular dynamics data. Deviations are discussed. It is concluded that the binary collision concept is still applicable for such low energies if simultaneous collisions are taken into account.

Characterization of Fe potentials with respect to the stability of the bcc and fcc phase

Abstract: By calculating free energies, several published interatomic interaction potentials for iron are investigated with respect to the stability of the low-temperature bcc phase and the high-temperature fcc phase. These are empirical many-body potentials for use in atomistic simulation. We find that in all of these potentials—except one—the bcc phase is the stable crystal structure for all temperatures up to the melting point. However, several potentials exhibit a metastable fcc phase in the sense that the fcc structure corresponds to a local minimum of the free energy.