Using first-principles molecular dynamics (MD) simulations, we study the solubility of argon in molten iron at high pressures and temperatures. In particular we explore whether the low pressure immiscibility of liquid Fe and Ar persists to high pressure (130 GPa) and temperature (4500K), or whether they mix. Starting from a variety of Fe/Ar mixtures we find that they always separate rapidly into two liquids. We conclude that there is no evidence for a significant increase in the solubility of Ar in Fe at these conditions. We cannot, therefore, attribute the lower melting temperatures of Fe obtained from DAC experiments compared to those obtained from ab initio calculations and shock experiments, to eutectic melting between Fe and the Ar pressure medium.

Ab initio study of the phase separation of argon in molten iron at high pressures / Ostanin, S; Alfe, D; Dobson, D; Vocadlo, L; Brodholt, Jp; Price, Gd. - In: GEOPHYSICAL RESEARCH LETTERS. - ISSN 0094-8276. - 33:6(2006). [10.1029/2005GL024276]

Ab initio study of the phase separation of argon in molten iron at high pressures

Alfe D;
2006

Abstract

Using first-principles molecular dynamics (MD) simulations, we study the solubility of argon in molten iron at high pressures and temperatures. In particular we explore whether the low pressure immiscibility of liquid Fe and Ar persists to high pressure (130 GPa) and temperature (4500K), or whether they mix. Starting from a variety of Fe/Ar mixtures we find that they always separate rapidly into two liquids. We conclude that there is no evidence for a significant increase in the solubility of Ar in Fe at these conditions. We cannot, therefore, attribute the lower melting temperatures of Fe obtained from DAC experiments compared to those obtained from ab initio calculations and shock experiments, to eutectic melting between Fe and the Ar pressure medium.
2006
Ab initio study of the phase separation of argon in molten iron at high pressures / Ostanin, S; Alfe, D; Dobson, D; Vocadlo, L; Brodholt, Jp; Price, Gd. - In: GEOPHYSICAL RESEARCH LETTERS. - ISSN 0094-8276. - 33:6(2006). [10.1029/2005GL024276]
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11588/753200
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