Center for Molecular Modeling - T. Van Hoolst

A new ab initio equation of state of hcp-Fe and its implication on the interior structure and mass-radius relations of rocky super-Earths

leen — Thu, 09 Dec 2021 13:59:56 +0000

K. Hakim, A. Rivoldini, T. Van Hoolst, S. Cottenier, J. Jaeken, T. Chust, G. Steinle-Neuman, G. Steinle-Neumann

Icarus

Volume 313, pages 61-78

2018

Abstract

More than a third of all exoplanets can be classified as super-Earths based on radius (1-2 R-circle plus)) and mass (

DOI

http://dx.doi.org/10.1016/j.icarus.2018.05.005

Private attachment

1-s2.0-S0019103517305602-main.pdf

Crystal structure prediction for iron as inner core material in heavy terrestrial planets

wim — Wed, 16 Nov 2011 09:54:42 +0000

S. Cottenier, M.I.J. Probert, T. Van Hoolst, V. Van Speybroeck, M. Waroquier

Earth and Planetary Science Letters

312, 237–242

2011

Abstract

The relative stability of different crystal structures for pure Fe under applied pressure is calculated from quantum mechanics, using the highly accurate APW+lo method. In the pressure range of 0–100 TPa, we corroborate the prediction that iron adopts subsequently the bcc, hcp, fcc, hcp and bcc structures. In contrast to previous studies, we identify a family of stacking fault structures that are competing with the ground state structure at all pressures. Implications for the properties of the inner core of the Earth and heavy terrestrial exoplanets are discussed.

DOI

http://dx.doi.org/10.1016/j.epsl.2011.09.045

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11 epsl 312, 237–242 cottenier.pdf

The Fe-Si phase diagram: from electrical steel to the planet Mercury

samuel — Mon, 02 Mar 2020 13:16:58 +0000

The Fe-Si phase diagram: from electrical steel to the planet Mercury

wim — Tue, 05 Mar 2019 10:10:46 +0000

The Fe-Si phase diagram: from electrical steel to the planet Mercury

wim — Mon, 05 Mar 2018 13:44:23 +0000

Predicting sound in planetary inner cores using quantum physics

jjaeken — Mon, 22 Feb 2016 10:55:47 +0000

J. Jaeken, A. Rivoldini, T. Van Hoolst, V. Van Speybroeck, M. Waroquier, S. Cottenier

ISBN/ISSN:

Poster

Conference / event / venue

VSC user day

Antwerp, Belgium

Monday, 30 November, 2015

Sulphur in the inner core of the planet Mercury: impact on elastic properties

wim — Thu, 05 Mar 2015 07:53:04 +0000

High-pressure equations of state for iron and the interior structure of super-Earths

jjaeken — Thu, 08 Jan 2015 10:54:51 +0000

T. Van Hoolst, A. Rivoldini, K. Hakim, J. Jaeken, S. Cottenier

ISBN/ISSN:

Poster

Conference / event / venue

European Planetary Science Congress

Cascais, Portugal

Sunday, 7 September, 2014 to Friday, 12 September, 2014

Ab initio prediction of acoustic anisotropy of Fe, Ni and FeNi in the Earth’s inner core

jjaeken — Thu, 08 Jan 2015 10:51:36 +0000

J. Jaeken, M. Decock, A. Rivoldini, T. Van Hoolst, V. Van Speybroeck, M. Waroquier, S. Cottenier

ISBN/ISSN:

Poster

Conference / event / venue

Ab Initio Description of Iron and Steel 2014

Ringberg, Germany

Sunday, 26 October, 2014 to Friday, 31 October, 2014

De kern van aardachtige planeten onderzoeken met ab initio moleculaire dynamica

wim — Wed, 06 Mar 2013 07:50:22 +0000