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First-principles investigation on the phase stability and chemical bonding of mInSb.nInTe phase-change random alloys
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2010 (English)In: Solid State Communications, ISSN 0038-1098, E-ISSN 1879-2766, Vol. 150, no 29-30, 1375-1377 p.Article in journal (Refereed) Published
Abstract [en]

The phase stability and bond character of mInSb.nInTe (m = 1, n = 2 or 3) phase-change materials have been investigated by means of ab initio calculations. The results show that In3SbTe2 (IST312) is a metastable phase and is less stable than In4Sb1Te3 (IST413). IST312 will decompose into InSb and InTe as analyzed by formation energies. The chemical bonding in IST312 is rather inhomogeneous, i.e. strong and weak In-Sb or In-Te bonded pairs observed in IST312, which is similar to the available phase-change materials and may lead to its easy phase-change. While in IST413, the bond strengths of In-Sb or In-Te are identical. The present results will provide a fundamental understanding on the phase stability and chemical bonding of mInSb.nInTe (m = 1, n = 2 or 3) alloys and may be applied to develop new InSbTe based phase-change materials.

Place, publisher, year, edition, pages
2010. Vol. 150, no 29-30, 1375-1377 p.
Keyword [en]
Semiconductors, Crystal binding and equation of state
National Category
Physical Sciences
URN: urn:nbn:se:uu:diva-130226DOI: 10.1016/j.ssc.2010.04.033ISI: 000279899900026OAI: oai:DiVA.org:uu-130226DiVA: diva2:348768
Available from: 2010-09-04 Created: 2010-09-04 Last updated: 2012-03-05Bibliographically approved
In thesis
1. Insights into Materials Properties from Ab Initio Theory: Diffusion, Adsorption, Catalysis & Structure
Open this publication in new window or tab >>Insights into Materials Properties from Ab Initio Theory: Diffusion, Adsorption, Catalysis & Structure
2010 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

In this thesis, density functional theory (DFT) calculations and DFT based ab initio molecular dynamics simulations have been employed in order to gain insights into materials properties like diffusion, adsorption, catalysis, and structure.

In transition metals, absorbed hydrogen atoms self-trap due to localization of metal d-electrons. The self-trapping state is shown to highly influence hydrogen diffusion in the classical over-barrier jump temperature region. Li diffusion in Li-N-H systems is investigated. The diffusion in Li3N is shown to be controlled by the concentration of vacancies. Exchanging one Li for H (Li2NH), gives a system where the diffusion no longer is dependent on the concentrations of vacancies, but instead on N-H rotations. Furthermore, exchanging another Li for H (LiNH2), results in a blockade of Li diffusion. For high-surface area hydrogen storage materials, metal organic frameworks and covalent organic frameworks, the hydrogen adsorption is studied. In metal organic frameworks, a Li-decoration is also suggested as a way to increase the hydrogen adsorption energy. In NaAlH4 doped with transition metals (TM), the hypothesis of TM-Al intermetallic alloys as the main catalytic species is supported. The source of the catalytic effect of carbon nanostructures on hydrogen desorption from NaAlH4 is shown to be the high electronegativity of the carbon nanostructures. A space-group optimized ab initio random structure search method is used to find a new ground state structure for BeC2 and MgC2. The fast change between the amorphous and the crystalline phase of GeSbTe phase-change materials is suggested to be due to the close resemblance between the local amorphous structure and the crystalline structure. Finally, we show that more than 80% of the voltage in the lead acid battery is due to relativistic effects.


Place, publisher, year, edition, pages
Uppsala: Acta Universitatis Upsaliensis, 2010. 81 p.
Digital Comprehensive Summaries of Uppsala Dissertations from the Faculty of Science and Technology, ISSN 1651-6214 ; 772
Density functional theory, Molecular dynamics, Diffusion, Catalysis, Adsorption, Random structure search, Hydrogen-storage materials, Phase-change materials
National Category
Condensed Matter Physics Condensed Matter Physics
Research subject
Physics with spec. in Atomic, Molecular and Condensed Matter Physics
urn:nbn:se:uu:diva-131331 (URN)978-91-554-7907-7 (ISBN)
Public defence
2010-11-12, Siegbansalen, Ångströmlaboratoriet, Lägerhyddsvägen 1, Uppsala, 10:15 (English)
Felaktigt tryckt som Digital Comprehensive Summaries of Uppsala Dissertations from the Faculty of Science and Technology 702Available from: 2010-10-21 Created: 2010-09-30 Last updated: 2011-04-04Bibliographically approved

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Ahuja, Rajeev
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