Structure and properties of MgO melt at high pressure: A first-principles study

doi:10.1088/1674-1056/add4e2

中国物理B ›› 2025, Vol. 34 ›› Issue (8): 86301-086301.doi: 10.1088/1674-1056/add4e2

所属专题： SPECIAL TOPIC — Structures and properties of materials under high pressure

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

收稿日期:2025-02-28 修回日期:2025-04-17 接受日期:2025-05-07 出版日期:2025-07-17 发布日期:2025-08-05
通讯作者: Min Wu E-mail:wum@zjut.edu.cn
基金资助:
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).

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

Received:2025-02-28 Revised:2025-04-17 Accepted:2025-05-07 Online:2025-07-17 Published:2025-08-05
Contact: Min Wu E-mail:wum@zjut.edu.cn
Supported by:
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).

摘要/Abstract

摘要： 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.

关键词: first-principles, molecular dynamics, MgO melt, high temperature and high pressure

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.

Key words: first-principles, molecular dynamics, MgO melt, high temperature and high pressure

中图分类号: (First-principles theory)

63.20.dk

31.15.xv (Molecular dynamics and other numerical methods) 61.20.Ja (Computer simulation of liquid structure) 64.70.dj (Melting of specific substances) 64.70.fm (Thermodynamics studies of evaporation and condensation)

Min Wu(吴旻) and Zhongsen Sun(孙忠森). Structure and properties of MgO melt at high pressure: A first-principles study[J]. 中国物理B, 2025, 34(8): 86301-086301.

Min Wu(吴旻) and Zhongsen Sun(孙忠森). Structure and properties of MgO melt at high pressure: A first-principles study[J]. Chin. Phys. B, 2025, 34(8): 86301-086301.

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Structure and properties of MgO melt at high pressure: A first-principles study

Structure and properties of MgO melt at high pressure: A first-principles study

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