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First-principles Calculations Constrain the Microscopic Mechanisms of the Macroscopic Geological Features

Gao ZiYue,Qiu KunFeng, Luo BingCheng, Liu Xin,Long ZhengYu,Yu HaoCheng,Zhang JingYuan,Deng Jun

ACTA PETROLOGICA SINICA（2024）

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Key words
First-principles calculations,Lattice vibration frequency calculation,Molecular dynamics simulation,Deep earth,Mineral structure,Fluid and melt
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