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Project

Exploring the crystal structure of the Earth’s inner core by Density Functional Theory and a genetic search algorithm

All computational studies of Fe at inner core conditions where limited so far by the need to supply a priori the
most likely crystal structure(s). Genetic search algorithms have recently established themselves as a new tool in
computational materials science, and allow searching for the most stable crystal structure without any a priori
knowledge. We propose to apply this new tool to pure Fe and to Fe alloyed with one or more light elements. If due to
a twist of Nature the crystal structure of Fe(-alloys) at inner core conditions would be an exotic one, the procedure as
we have described it here should find it. If it would be one of the expected structures, we will find it too. Whatever the
outcome of our search, it will put forward a crystal structure for the Earth’s inner core with more confidence than was
possible before.

Date:1 Jan 2011 →  31 Dec 2014
Keywords:terrestrial planets
Disciplines:Astronomy and space sciences