Structure and dynamics of $\mathrm{Fe_{90}}$$\mathrm{Si_3}$$\mathrm{O_7}$ liquids close to Earth's liquid core conditions

Tang, Ling; Zhang, Chao; Sun, Yang; Ho, Kai-Ming; Wentzcovitch, Renata M.; Wang, Cai-Zhuang

doi:10.1103/physrevb.108.064104

Structure and dynamics of $$\mathrm{Fe_{90}}$$$$\mathrm{Si_3}$$$$\mathrm{O_7}$$ liquids close to Earth's liquid core conditions

Journal Article · Mon Aug 21 00:00:00 EDT 2023 · Physical Review. B

DOI:https://doi.org/10.1103/physrevb.108.064104· OSTI ID:1999355

^[1]; ^[2]; Sun, Yang ^[3]; Ho, Kai-Ming ^[4]; Wentzcovitch, Renata M. ^[5]; Wang, Cai-Zhuang ^[6]

Zhejiang University of Technology, Hangzhou (China)
Yantai University (China)
Xiamen University (China); Iowa State University, Ames, IA (United States); Columbia University, New York, NY (United States)
Iowa State University, Ames, IA (United States)
Columbia University, New York, NY (United States); Columbia University, Palisades, NY (United States). Lamont–Doherty Earth Observatory
Ames Laboratory, and Iowa State University, Ames, IA (United States)

Using an artificial neural-network machine learning interatomic potential, we have performed molecular dynamics simulations to study the structure and dynamics of $$\mathrm{Fe_{90}}$$$$\mathrm{Si_3}$$$$\mathrm{O_7}$$ liquid close to the Earth's liquid core conditions. Here, the simulation results reveal that the short-range structural order (SRO) in the $$\mathrm{Fe_{90}}$$$$\mathrm{Si_3}$$$$\mathrm{O_7}$$ liquid is very strong. About 80% of the atoms are arranged in crystallinelike SRO motifs. In particular, ~ $70$% of Fe-centered clusters can be classified as either hexagonal-close-packed-like or icosahedrallike SRO motifs. The SRO clusters centered on Fe, Si, or O atoms are strongly intermixed and homogenously distributed throughout the liquid. The atomic structure of the liquid and the fractions of dominant SRO clusters are not sensitive to pressure/temperature used in the simulations except that the SRO of the O-centered clusters is enhanced close to inner core pressures. The O-diffusion coefficient is about two to three times larger than the Fe and Si ions and increases more rapidly in the deeper core regions.

View Accepted Manuscript (DOE)

Research Organization:: Ames Laboratory (AMES), Ames, IA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division (MSE); National Science Foundation (NSF)

Grant/Contract Number:: AC02-07CH11358

OSTI ID:: 1999355

Alternate ID(s):: OSTI ID: 1996027

Report Number(s):: IS-J--11,151

Journal Information:: Physical Review. B, Journal Name: Physical Review. B Journal Issue: 6 Vol. 108; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Structure and dynamics of $$\mathrm{Fe_{90}}$$$$\mathrm{Si_3}$$$$\mathrm{O_7}$$ liquids close to Earth's liquid core conditions

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