IMF2017

The new simple material model (NSMM) is discussed in context to the culmination of results of consecutive reports discussed in “NSMM Review” Parts: (II) - (IV). Here, 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 temperature dependent NSMM provides over Goldschmidt’s tolerance factor formalism (GTFF) at room temperature. Additionally, NSMM maintains such enhanced performance over extended temperature ranges, from roughly 100 K to near the melting temperature of the material. Although NSMM is based on many of the same structural foundations as GTFF, inclusion of physical constraints within NSMM enhances predictive power versus GTFF which is simply 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. When combined, the coordination and temperature dependent genome-like ion properties, radii and polarizability can be used to predict/model a wide range of temperature dependent material properties, including but not limited to crystal structure, lattice parameter and volume, relative permittivity, and polarization- and volume-induced structural phase transition temperatures. For example, the overall comparison scores of NSMM versus GTFF for the series A¹⁺Nb⁵⁺O₃ and A¹⁺ Ta⁵⁺O₃ with A being Ag, Cs, H, K, Li, Na, Rb, and A²⁺Ti⁴⁺O₃ with A being Ba, Ca, Eu, Pb, and Sr, NSMM out scores GTFF and provides additional information that GTFF is unable to address.