Molecular dynamics studies the effect of structure MgSiO₃ bulk on formation process geology of the Earth

Abstract

The paper studies the effect of temperature ([Formula: see text]), ([Formula: see text], 3200, 4000, 5000, 6000, 7000[Formula: see text]K) at pressure [Formula: see text][Formula: see text]GPa; pressure ([Formula: see text]), ([Formula: see text], 100, 200, 300, 350, 400[Formula: see text]GPa) at [Formula: see text][Formula: see text]K and thermal annealing time ([Formula: see text]), [Formula: see text][Formula: see text]ps (after 105 steps) at [Formula: see text][Formula: see text]K, [Formula: see text][Formula: see text]Gpa) on the structure of MgSiO3 bulk 3000 atoms by Molecular Dynamics (MD) simulation using Born–Mayer (BM) pair interaction potential and periodic boundary conditions. The structural results are analyzed through the Radial Distribution Function (RDF), the Coordination Number (CN), the angle distribution, size ([Formula: see text]), total energy of the system ([Formula: see text]) and the bonding lengths. The results show that the temperature and pressure had influenced the structural properties of MgSiO3 bulk and formation process geology of the Earth. In addition, the center of the Earth with [Formula: see text][Formula: see text]K and [Formula: see text][Formula: see text]GPa has appearance and disappearance of the Si–Si, Si–O, O–O, Si–Mg, O–Mg, Mg–Mg bonds and SiO4, SiO5, SiO6, MgO3, MgO4, MgO5, MgO6, MgO7, MgO8, MgO9, MgO[Formula: see text], MgO[Formula: see text], MgO[Formula: see text] angle distributions. When increasing the depth of the Earth’s surface [Formula: see text] lead to size [Formula: see text] of MgSiO3 decreases, total energy of the system ([Formula: see text]) increases, position of first peak of Radial Distribution Function (RDF) is [Formula: see text], height of RDF is [Formula: see text] varies greatly with [Formula: see text] from [Formula: see text][Formula: see text]km to [Formula: see text][Formula: see text]km, gradually decreasing with [Formula: see text] from [Formula: see text][Formula: see text]km to [Formula: see text][Formula: see text]km and the smallest structural change with [Formula: see text][Formula: see text]km that shows has influence affects on the geological formation of the Earth.

A New Study on the Structure, and Phase Transition Temperature of Bulk Silicate Materials by Simulation Method of Molecular Dynamics

“…In recent years, different scientists have successfully explored the influencing factors such as temperature (T) and pressure (P) on the structure and phase transition process in oxide materials (such as CaSiO 3 [2], MgSiO 3 [3,4], and bulk Fe 2 O 3 [5,6]). The obtained results show that when T is rapidly reduced, the material moves to an amorphous state.…”

The Study of the Influence of Matrix, Size, Rotation Angle, and Magnetic Field on the Isothermal Entropy, and the Néel Phase Transition Temperature of Fe2O3 Nanocomposite Thin Films by the Monte-Carlo Simulation Method

“…In addition, at the cooling condition of Fe 2 O 3 , the T Ntot value is in the range of T Ntot = 85-150 K, when there is a change in spins in the rhombohedral structure and a non-monotonic change in the Fe-O bond [49,56], even though the Curie temperature (T Ntot ) of ε-Fe 2 O 3 has a value of T Ntot ∼ 500 K [57][58][59][60]. Additionally, magnetic ε-Fe 2 O 3 nanoparticles can also be obtained by vibrating magnetometer, which shows T Ntot > 500 K and a maximum value of T Ntot = 850 K. The simulation method has received great attention, because researchers can study materials in extreme conditions, such as at high temperature (T), T = 700 K, pressure (P), P = 360 GPa, and with atomic size below 2 nm, where the experimental methods cannot be applied [61][62][63]. Meanwhile, the magnetic refrigeration technology industry attracts great attention from researchers.…”

“…Combining with the phase space average field in [9] to study the magnetism of Fe 3 O 4 nanoparticles [81], Dung et al [82] determined the magnetic properties of Fe nanomaterials by the Monte-Carlo simulation method with the classical Heisenberg model. In addition, researchers also successfully studied the influence of factors such as temperature, number atomic, pressure, annealing time on structure, electronic structure, phase transition, and crystallization progress of material metals [83][84][85][86][87], alloys [88][89][90][91][92], oxide [61][62][63], and polymers [93,94]. Here, a question appears: how to determine the magnetic characteristic quantities of materials such as magnetization in all directions and entropy of the material when the size of the material is less than 10 nm.…”