New insights on the factors affecting the heterogeneous kinetics of bulk Fe2O3 on the Earth: A molecular dynamic simulation

Abstract

This study aims to provide new insights into the influencing factors of the Earth (low temperature, depth, and annealing time) on the heterogeneous kinetics of bulk Fe2O3 by the molecular dynamics simulation method. The obtained results show that there is an influence of the low temperature corresponding to the temperature of liquefied gases, such as helium (4.212 K), nitrogen (77 K), argon (83.8058 K), oxygen (90 K), and carbon (194.5 K), the depth (h) of the Earth’s surface from h0 = 0 km to h5* = 6370 km that corresponds to the temperature (T) from T = 300 K to T = 7000 K and the pressure (P) from P = 0 GPa to P = 360 GPa, and then annealing time (t) (120 ps) on the heterogeneous kinetics of bulk Fe2O3, such as the Radial Distribution Function (RDF), Coordination Number (CN), angular distribution, number of structural units, size (l), and energy (E). When the temperature increases in the low temperature (T) region at zero pressure (P), the link length (r), RDF height, size, CN, and the number of structural units FeO4, FeO5, and FeO6 do not change significantly, but only the very large change in E serves as the basis for future research on the mechanical properties and electrical conductivity of semiconductor materials. When the depth (h) of the Earth’s surface and the thermal annealing time at different locations are increased, the characteristic quantities of dynamic dynamics change greatly, including the disappearance of FeO4 at depth h1 ≥ 17.5 km and the appearance of additional structural units FeO7, FeO8, and FeO9 at h3 ≥ 1742 km and FeO10 at h5 ≥ 5562.5 km.