Quasi - Ab initio molecular dynamic study of Fe melting

• We have investigated the melting of hcp Fe at high pressure by employing molecular dynamics simulations in conjunction with the full potential linear muffin tin orbital method. Apart from being of fundamental value. the melting of iron at high pressure is also important for our understanding of the Earth. The subject of iron melting at high pressures is controversial. The experimental data for the iron melting temperature can be separated into two regions. low and high. Here we present an ab initio simulated iron melting curve which is in agreement with the low temperatures at lower pressures, but is in excellent agreement with the high-mostly shockwave-temperatures at high pressure. A comparison with available data lends support to the presented iron melting curve.

Nyckelord

high-pressures

earths core

mgsio3 perovskite

iron

temperatures

mgo

simulations

curve

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