Atomistic simulation of Mg2SiO4 and Mg2GeO4 spinels: a new model
MetadataShow full item record
We have developed a new interatomic potential model for the simulation of ringwoodite, the high-pressure phase of Mg2SiO4, and its low-pressure analogue, Mg2GeO4 spinel. The main novelty is the addition of a breathing shell model that enables us to accurately describe the structural and elastic parameters of both spinels up to 15PGs. Our model has also been applied to the two other Mg2SiO4 polymorphs in order to test its transferability. We find that although it is able to reproduce the structure and physical properties of wadsleyite, the breathing shell description is less successful with forsterite. the Mott-Littleton method has been used to calculate the energy of the intrinsic point defects in both spinels. The results indicate that these phases are likely to have the same defect population with teh MgO partial Schottky defect predominating.
The original publication is available at http://www.springerlink.com
Showing items related by title, author, creator and subject.
Determination of the structure of y-alumina using empirical and first principle calculations combined with supporting experimentsPaglia, Gianluca (2004)Aluminas have had some form of chemical and industrial use throughout history. For little over a century corundum (α-Al2O3) has been the most widely used and known of the aluminas. The emerging metastable aluminas, including ...
Paleoproterozoic formation age for the Siberian cratonic mantle: Hf and Nd isotope data on refractory peridotite xenoliths from the Udachnaya kimberliteDoucet, Luc-Serge; Ionov, D.; Golovin, A. (2015)© 2014 Elsevier B.V. The formation age of the Siberian cratonic mantle is not well established as yet. Re-Os data on various mantle-derived materials have shown that it contains Archaean components, but the reported ...
The mafic-ultramafic dykes in the Yanbian Terrane (Sichuan Province, SW China): Record of magma differentiation and emplacement in the Emeishan large igneous provinceMunteanu, M.; Wilson, A.; Costin, G.; Yao, Y.; Lum, J.; Jiang, S.; Jourdan, Fred; Chunnett, G.; Cioaca, M. (2017)© The Author 2017. Published by Oxford University Press. All rights reserved. Numerous olivine-rich dykes intruded the late Proterozoic Yanbian terrane, Sichuan, SW China. The dykes are less than 10m thick and show thin ...