影响MgSiO3体结构因素的分子动力学研究

Journal of Materials Science Research Pub Date : 2019-03-30 DOI:10.5539/JMSR.V8N2P10

D. Trong, Huy Nguyen Quoc

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引用次数: 1

摘要

本文研究了原子序数(N)在温度(T)下的影响，N=2000原子、3000原子、4000原子、5000原子、6000原子，T=300K;T=300K、500K、1000K、1500K、2000K、2500K、3000K、3500K时N=5000个原子;N=5000个原子在T=300K、2000K、压力(P)、P=0GPa、20GPa、40GPa、60GPa、80GPa、100GPa下，利用Born-Mayer势(BM)、周期边界条件，用分子动力学方法(MD)研究了MgSiO3体的结构。通过径向分布函数(RDF)、配位数、角度分布、尺寸(l)、能量(E)对结果进行了分析。结果表明，各因素对MgSiO3体的结构有一定的影响。此外，随着原子序数(N)、温度(T)、不同压力(P)在温度T=300K、2000K时Si-Si、Si-O、O-O、Si-Mg、O-Mg、Mg-Mg的出现和消失，以及结构单元SiO4、SiO5、SiO6、MgO3、MgO4、MgO5、MgO6、MgO7、MgO8、MgO9、MgO10、MgO11、MgO12的出现和消失

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Molecular Dynamics Study the Factors Effecting the Structure of MgSiO3 Bulk

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 (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

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Journal of Materials Science Research

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