The Proceedings of Mechanical Engineering Congress, Japan
Online ISSN : 2424-2667
ISSN-L : 2424-2667
2020
Session ID : J05205
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Molecular Dynamics Analysis of Crystal and Liquid Ni under Various Conditions up to Ultra High Temperature and Pressure
*Miyu NOMIZUTomoyasu AIHARA
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Abstract

Thermodynamic state of inner core of the earth is very high temperature and high pressure. Its composition is Fe, Ni and light elements. Although the inner core is a solid, its crystallographic structure is still undefined. In present study, to obtain the basic view for this discussion, Ni metal is simulated by molecular dynamics (MD) method under various conditions up to high temperature and high pressure corresponding to the inside of the earth. Thermodynamic quantities, self-diffusion coefficient and radial distribution functions are analyzed by statistical mechanics form simulated time series data. Phase diagram of Ni is obtained as function of temperature and density/pressure under conditions corresponding to the inner of the earth.

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© 2020 The Japan Society of Mechanical Engineers
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