Molecular dynamics simulation of shock compression of metals: Iron and iron-sulfur solutions |
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Authors: | D K Belashchenko O I Ostrovskii |
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Institution: | 1.National Research Technological University “Moscow Institute of Steel and Alloys,”,Moscow,Russia;2.University of New South Wales,Sydney,Australia |
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Abstract: | The embedded atom model potential suggested earlier was improved to correctly describe iron at high pressures and temperatures.
Correction was introduced using the shock compression data. The properties of body- and face-centered cubic (BCC and FCC)
lattices and liquid iron at compression degrees up to 50% of the normal volume and temperatures up to 10000 K were calculated.
At degrees of compression 0.7–0.6 and 0 K, the FCC lattice is thermodynamically stable. The temperature of fusion increases
to ≈9700 K at compression to 50% of initial volume (pressure 585 GPa). The pressure of pure iron at 5000 K and density 12.5
g/cm3 is ≈250 GPa and is substantially lower than in the center of the Earth according to the geophysical data (360 GPa). An embedded
atom model potential for a 10 at % solution of sulfur in iron which allows the properties of the melt in the center of the
Earth to be described correctly is suggested; the viscosity of the melt under these conditions is not high (0.0156 Pa s);
these results are close to those obtained in ab initio calculations. The possibility of partial Earth core crystallization is shown. |
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