Molecular dynamics studies the effect of structure MgSiO3 bulk on formation process geology of the Earth
| Autor: | Duong Quoc Van, Nguyen Chinh Cuong, Nguyen Trong Dung |
|---|---|
| Rok vydání: | 2019 |
| Předmět: |
Numerical Analysis
Structure (category theory) Thermodynamics 010502 geochemistry & geophysics 01 natural sciences Computer Science Applications Molecular dynamics Mechanics of Materials Modeling and Simulation Scientific method 0103 physical sciences General Materials Science 010306 general physics Earth (classical element) 0105 earth and related environmental sciences |
| Zdroj: | International Journal of Computational Materials Science and Engineering. :1950011 |
| ISSN: | 2047-685X 2047-6841 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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