IMF2017

Through comparing the room temperature structure, lattice parameter and volume of roughly 100 Perovskite materials, we numerically reiterate the significant improvement in modeling performance that the temperature dependent new simple material model (NSMM) provides over Goldschmidt's tolerance factor formalism (GTFF). Further, NSMM maintains such enhanced performance over extended temperature ranges, roughly 100 K to near the melting temperature of the material. Although NSMM is based on many of the same historical constructs as GTFF, physical constraints of NSMM overcome Goldschmidt's tolerance factor, a correlation relation. The physical constraints are used for development of temperature dependent ionic radii which are used in conjunction with the Clausius - Mossotti relation for development of coordination and temperature ionic polarizability. Combined, coordination and temperature dependent genome-like ion properties, radii and polarizability, can be used to determine a wide range of temperature dependent material properties, including but not limited to crystal structure, lattice parameter and volume, relative permittivity, polarization induced structural phase transition temperature, and, volume induced structural phase transition temperature. For example, the overall comparison scores of NSMM versus GTFF for the series A¹⁺Nb⁵⁺O₃ and A¹⁺ Ta⁵⁺O₃ with A¹⁺ being Ag, Cs, H, K, Li, Na, Rb, and A²⁺Ti⁴⁺O₃ with A²⁺ being Ba, Ca, Eu, Pb, and Sr, are shown. NSMM out scores GTFF and provides additional information that GTFF is unable to address.