Interatomic Potential Sample Clauses

Interatomic Potential. In this work we use embedded atom method (EAM)-like [21] potentials as a compromise between performance and physical accuracy. The latter formalism has been widely used to fit potentials for metals [22-25] and their alloys [26-39]. In the literature many EAM-based potentials are available to describe the FeNiCr system [26, 27, 36, 38]. However, they were all fitted to describe the fcc phase and no potential is available to describe the bcc FeNiCr phase. Therefore such a potential is fitted here, whilst trying to take advantage of the current state-of- the-art. For the FeCr system, five EAM-like potentials that reproduce the change of sign in the mixing enthalpy as predicted by DFT [40-46] are available in the literature. Two potentials were fitted in the concentration dependent model (CDM) [32] and three in the two-band model (2BM) [33]. The original CDM potential was fitted by Xxxx et al [32] with an emphasis on the reproduction of the mixing enthalpy. Later del Rio et al [37] modified the latter to account for point defect properties. The original 2BM potential was fitted by Xxxxxx et al [33] as a compromise between reproduction of the mixing enthalpy and point defect properties. Later Xxxxx et al [35] improved the potential with respect to thermodynamics and point defect properties. The latest 2BM potential was developed by Xxxx et al [39] with an emphasis on thermodynamics. In this work we choose to use the potential by Xxxxx et al [35] that has been widely used and tested [47-52]. In addition, all results obtained in this work are consistent with our previous work. For the FeNi system many EAM-like potentials are available [28-31]. However, only the one developed by Xxxxx et al [34] was fitted as a compromise between reproduction of the lattice stabilities of several intermetallic compounds and point defect properties in bcc FeNi alloys. As a result, one of the its main short- comings is a failure to reproduce vacancy-Ni binding at both first and second nearest neighbor distance [34] and an overestimation of the Ni solubility limit in bcc Fe by about a factor five [53]. In order to improve on these two short-comings we fitted a new FeNi in this work. For pure Fe we chose the EAM potential developed by Xxxxxxxx et al. [24] (‘potential 2’). This potential is compatible with the one used for FeCr and has been widely used and tested with respect to radiation damage studies [54] and dislocation properties [55]. For pure Ni we used one of the most recent EA...