Basic Properties Sample Clauses

Basic Properties. To guarantee a physical shape of both FeNi and NiCr cross potentials, they were fitted with low priority to Xxxx's equation of state [56] for the experimentally observed L12 FeNi3 and Ni2Cr intermetallic phases, respectively. For completeness, a comparison between experimental/DFT data and data from the potential of the basic properties of both intermetallics is given in Tab. 1. For the L12 FeNi3 intermetallic, agreement with the reference data is good, except for the formation energy. In contrast, agreement with the reference data for the Ni2Cr intermetallic is poor. The latter is not unexpected: in contrast with the cubic structure of L12 FeNi3, the Ni2Cr intermetallic has an orthorhombic crystallographic structure that is too complicated to capture within a simple EAM frame work. We note that as reference data for the elastic constants of the Ni2Cr intermetallic a range is given, which depends on the specific relaxation and loading conditions (see [59] for all details). Tab. 1 – Comparison between experimental/DFT data and the potential for the elastic constants, lattice parameters and formation energy of the L12 FeNi3 and Ni2Cr intermetallics. Property L12 FeNi3 Reference data Potential Ni2Cr Reference data Potential a (Å) 3.55a 3.56b 3.55 3.55d 2.87 b (Å) 3.55a 3.56b 3.55 2.46d 2.87 c (Å) 3.55a 3.56b 3.55 7.36d 7.88 Ef (eV) -0.089a 0.021 -0.078d -0.043e 0.449 B (GPa) 173c 174 C11 (GPa) 230c 228 302-230d 218 C22 (GPa) 333-264d 217 C33 (GPa) 348-281d 248 C12 (GPa) 144c 147 110-79d 185 C13 (GPa) 104-73d 151 C23 (GPa) 77-49d 151 C44 (GPa) 119c 120 72d 112 C55 (GPa) 189d 112 C66 (GPa) 176d 147 a DFT – Ref. [31] b Experiment – Ref. [57] c Experiment – Ref. [58] d DFT – Ref. [59] e Experiment – Ref. [60] In Fig. 1 a comparison of the binding energy of solute-solute and solute-vacancy pairs calculated by both DFT and the potential is presented. Although only the binding energy for Ni-vacancy, Ni-Ni and Cr-Ni pairs were fitted in this work, for completeness all pairs are given. The DFT data is taken from [61], while for the potential the binding energy for vacancy-vacancy pairs is taken from [54] and for Xx-Xx and Cr-vacancy from [35]. We observe that the vacancy-vacancy interaction is well reproduced by the Fe potential [24]. Also the Xx-Xx repulsion and neutral Cr-vacancy interaction are well reproduced by the FeCr potential [35], although the latter with wrong sign. For our FeNi potential the Ni-Ni interaction is small, similar to the old FeNi potential [34...