Molecular dynamics modeling of stishovite

Sheng-Nian Luo; Tahir Cagin; Alejandro Strachan; William A. Goddard III; Thomas J. Ahrens

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Molecular dynamics modeling of stishovite

机译：菱沸石的分子动力学模拟

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A Morse-stretch potential charge equilibrium force field for silica system has been employed to simulate the thermodynamics of stishovite with the molecular dynamics (MD) method. The equation of state, thermal expansivity and melting curve of stishovite have been obtained. This simple force field yielded results in accordance with the static and dynamic experiments. The stishovite melting simulation appears to validate the interpretation of superheating of the solid along the Hugoniot in the shock melting experiments. MD simulations show that the thermal expansivity of stishovite at lowermost mantle conditions is a weak function of temperature. The phase diagram of silica up to the mega bar regime is proposed based on the experimental and theoretical studies. The related physical and geophysical implications are addressed.

机译：利用分子动力学（MD）方法，模拟了二氧化硅体系的莫尔斯拉伸势能荷电平衡力场，模拟了水辉石的热力学。得到了辉石的状态方程，热膨胀系数和熔融曲线。这种简单的力场根据静态和动态实验得出了结果。在冲击熔融实验中，辉石熔融模拟似乎证实了沿Hugoniot的固体过热的解释。 MD模拟表明，在最低地幔条件下，辉石的热膨胀系数是温度的弱函数。在实验和理论研究的基础上，提出了高达兆帕级的二氧化硅相图。解决了相关的物理和地球物理影响。

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《Earth and Planetary Science Letters: A Letter Journal Devoted to the Development in Time of the Earth and Planetary System》 |2002年第1期|共11页
作者
Sheng-Nian Luo; Tahir Cagin; Alejandro Strachan; William A. Goddard III; Thomas J. Ahrens;
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正文语种 eng
中图分类天文学、地球科学;
关键词
thermodynamic properties; equations of state; stishovite; stishovite; silica; melting;

机译：热力学性质;状态方程;硅钙石;硅钙石;二氧化硅;熔融;

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机译：菱沸石的分子动力学模拟
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7. Molecular dynamics modeling of stishovite [O] . Sheng-nian Luo A, Tahir Cag›in B, Ro Strachan B, 2002

机译：stishovite的分子动力学模型

Molecular dynamics modeling of stishovite

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