Molecular Dynamics Study the Factors Effecting the Structure of MgSiO3 Bulk

Dung Nguyen Trong, Huy Nguyen Quoc
2019 Journal of Materials Science Research  
This paper studies the effect of atomic numbers (N), N=2000atoms, 3000atoms, 4000atoms, 5000atoms, 6000atoms at temperature (T), T=300K; N=5000atoms at T=300K, 500K, 1000K, 1500K, 2000K, 2500K, 3000K, 3500K; N=5000atoms at T=300K, 2000K with pressure (P), P=0GPa, 20GPa, 40GPa, 60GPa, 80GPa, 100GPa on the structure of MgSiO3 bulk by Molecular Dynamics method (MD) with Born-Mayer potential (BM), periodic boundary conditions. The results were analyzed through the radial distribution function
more » ... tion function (RDF), coordination number, angle distribution, size (l), energy (E). The results showed that there are the effects of factors on the structure of MgSiO3 bulk. In addition, with the atomic number (N), temperature (T), different pressures (P) at temperature T=300K, 2000K there are the appearance and disappearance of links Si-Si, Si-O, O-O, Si-Mg, O-Mg, Mg-Mg and number of structural units SiO4, SiO5, SiO6, MgO3, MgO4, MgO5, MgO6, MgO7, MgO8, MgO9 , MgO10, MgO11, MgO12
doi:10.5539/jmsr.v8n2p10 fatcat:az54rtvu2zd5no7umg34cayiqq