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Speybroeck, Veronique Van
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Publications (6/6 displayed)
- 2024Investigation of the Octahedral Network Structure in Formamidinium Lead Bromide Nanocrystals by Low-Dose Scanning Transmission Electron Microscopycitations
- 2022An embedded interfacial network stabilizes inorganic CsPbI3 perovskite thin filmscitations
- 2013New Functionalized Metal-Organic Frameworks MIL-47-X (X = -Cl, -Br, -CH3, -CF3, -OH, -OCH3)citations
- 2013New VIV-based metal-organic framework having framework flexibility and high CO2 adsorption capacitycitations
- 2012The pH-sensitive properties of azo dyes in aqueous environment
- 2011Crystal structure prediction for iron as inner core material in heavy terrestrial planetscitations
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article
Crystal structure prediction for iron as inner core material in heavy terrestrial planets
Abstract
<p>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. (C) 2011 Elsevier B.V. All rights reserved.</p>