Theoretical model for the high-pressure melting process of MgO with the B1 structure

被引:12
|
作者
Cuong, Tran Dinh [1 ]
Phan, Anh D. [1 ,2 ]
机构
[1] Phenikaa Univ, Fac Mat Sci & Engn, Hanoi 12116, Vietnam
[2] Phenikaa Univ, Phenikaa Inst Adv Study PIAS, Hanoi 12116, Vietnam
关键词
Melting behavior; Bulk modulus; High pressure; MgO; MOLECULAR-DYNAMICS; LOWER MANTLE; COMPRESSION; TEMPERATURE; ELASTICITY; TRANSITION; CRYSTAL; CURVE; SCALE;
D O I
10.1016/j.vacuum.2021.110231
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
MgO is an abundant mineral in the rocky mantle of terrestrial planets, but its melting behaviors remain enigmatic. Here we introduce a simple theoretical model to investigate the B1-liquid transition of MgO up to 370 GPa. Vibrational free energies of B1-MgO are fully computed by the moment recurrence technique in quantum statistical physics. On that basis, we associate the melting temperature with the isothermal bulk modulus via the work-heat equivalence principle. This strategy allows us to quantitatively explain recent experimental data. Our numerical analyses would yield insights into planetary dynamics and evolution.
引用
收藏
页数:4
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