Structural and transport properties of (Mg,Fe)SiO3 at high temperature and high pressure

doi:10.1088/1674-1056/ada759

Abstract (Mg,Fe)SiO$_3$ is primarily located in the mantle and has a substantial impact on geophysical and geochemical processes. Here, we employ molecular dynamics simulations to investigate the structural and transport properties of (Mg,Fe)SiO$_3$ with varying iron contents at temperatures up to 5000 K and pressures up to 135 GPa. We thoroughly examine the effects of pressure, temperature, and iron content on the bond lengths, coordination numbers, viscosities, and electrical conductivities of (Mg,Fe)SiO$_3$. Our calculations indicate that the increase of pressure leads to the shortening of the O-O and Mg-O bond lengths, while the Si-O bond lengths exhibit the initial increase with pressure up to 40 GPa, after which they are almost unchanged. The coordination numbers of Si transition from four-fold to six-fold and eventually reach eight-fold coordination at 135 GPa. The enhanced pressure causes the decrease of the diffusion coefficients and the increase of the viscosities of (Mg,Fe)SiO$_3$. The increased temperatures slightly decrease the coordination numbers and viscosities, as well as obviously increase the diffusion coefficients and electrical conductivities of (Mg,Fe)SiO$_3$. Additionally, iron doping facilitates the diffusion of Si and O, reduces the viscosities, and enhances the electrical conductivities of (Mg,Fe)SiO$_3$. These findings advance fundamental understanding of the structural and transport properties of (Mg,Fe)SiO$_3$ under high temperature and high pressure, which provide novel insights for unraveling the complexities of geological processes within the Earth's mantle.

Keywords: (Mg,Fe)SiO$_3$ structural and transport properties molecular dynamics simulations high temperature and high pressure

Received: 11 December 2024
Revised: 04 January 2025
Accepted manuscript online:

PACS:	61.20.Ja	(Computer simulation of liquid structure)
	61.50.Ks	(Crystallographic aspects of phase transformations; pressure effects)
	66.30.Pa	(Diffusion in nanoscale solids)
	66.20.Cy	(Theory and modeling of viscosity and rheological properties, including computer simulation)

Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 12174352 and 12111530103) and the Fundamental Research Funds for the Central Universities, China University of Geosciences (Wuhan) (Grant No. G1323523065).

Corresponding Authors: Cheng Lu
E-mail: lucheng@calypso.cn

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Shu Huang(黄澍), Zhiyang Xiang(向志洋), Shi He(何适), Luhan Yin(尹路寒), Shihe Zhang(张时赫), Chen Chen(陈晨), Kaihua He(何开华), and Cheng Lu(卢成) Structural and transport properties of (Mg,Fe)SiO₃ at high temperature and high pressure 2025 Chin. Phys. B 34 036102

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Structural and transport properties of (Mg,Fe)SiO3 at high temperature and high pressure

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Structural and transport properties of (Mg,Fe)SiO₃ at high temperature and high pressure