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Special Issue:
SPECIAL TOPIC — Structures and properties of materials under high pressure
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| SPECIAL TOPIC — Structures and properties of materials under high pressure |
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Structure and properties of MgO melt at high pressure: A first-principles study |
| Min Wu(吴旻)1,2,† and Zhongsen Sun(孙忠森)1 |
1 College of Materials Science and Engineering, Zhejiang University of Technology, Hangzhou 310014, China;
2 Shaoxing Research Institute, Zhejiang University of Technology, Shaoxing 312000, China |
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Abstract MgO is one of the most abundant minerals in the Earth's interior, and its structure and properties at high temperature and pressure are important for us to understand the composition and behavior in the deep Earth. In the present work, first-principles molecular dynamics calculations were performed to investigate the pressure-induced structural evolution of the MgO melts at 4000 K and 5000 K. The results predicted the liquid-solid phase boundaries, and the calculated viscosities of the melts may help us to understand the transport behavior under the corresponding Earth conditions.
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Received: 28 February 2025
Revised: 17 April 2025
Accepted manuscript online: 07 May 2025
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PACS:
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63.20.dk
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(First-principles theory)
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31.15.xv
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(Molecular dynamics and other numerical methods)
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61.20.Ja
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(Computer simulation of liquid structure)
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64.70.dj
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(Melting of specific substances)
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64.70.fm
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(Thermodynamics studies of evaporation and condensation)
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| Fund: This research was supported by the National Natural Science Foundation of China (Grant No. 51701180) and the Foundation of the State Key Laboratory of Coal Conversion (Grant No. J22-23-103). |
Corresponding Authors:
Min Wu
E-mail: wum@zjut.edu.cn
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Cite this article:
Min Wu(吴旻) and Zhongsen Sun(孙忠森) Structure and properties of MgO melt at high pressure: A first-principles study 2025 Chin. Phys. B 34 086301
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