Phys. Rev. B 73, 224102 (2006) [8 pages]
Structural stability and pressure-induced phase transitions in MgH2
Abstract
References (37)
Citing Articles
P. Vajeeston, 1 P. Ravindran, 1 B. C. Hauback, 2 H. Fjellvåg, 1,2 A. Kjekshus, 1 S. Furuseth, 1 and M. Hanfland31Department of Chemistry, Center for Materials Sciences and Nanotechnology, University of Oslo, Box 1033 Blindern, N-0315 Oslo, Norway
2Institute for Energy Technology, N-2027 Kjeller, Norway
3European Synchrotron Radiation Facility, ESRF, BP 220, F-38043 Grenoble, France
Received 26 October 2005; revised 19 April 2006; published 2 June 2006
The structural stability of MgH2 has been studied up to 16 GPa using a high-pressure synchrotron x-ray diffraction technique. Several pressure-induced phase transitions have been identified in this pressure range. Owing to the close structural similarity between the  and  modifications the high-pressure form can be stabilized as a metastable phase after pressure release. The experimentally observed structural transition sequence and the volume changes at the transition points as well as bulk modulii are found to be in good agreement with theoretically calculated data. The bonding nature of MgH2 is analyzed with the help of charge-density, charge-transfer, electron-localization-function, and Mulliken-population analyses which clearly show that all polymorphs of MgH2 are to be classified as ionic materials with Mg and H in nearly 2+ and 1– states, respectively.
©2006 The American Physical Society
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