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Elastic properties of Mg(1-x)AlxB2
Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Theoretical Magnetism. Theoretical magnetism.
Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Theoretical Magnetism.
2004 (English)In: Journal of Physics: Condensed Matter, ISSN 0953-8984, Vol. 16, no 29, 5241–5250- p.Article in journal (Refereed) Published
Abstract [en]

Elastic properties ofMg(1−x)AlxB2 have been studied from first principles. The

elastic constants (c11, c12, c13, c33 and c55) have been calculated, in the regime

of x = 0 to 0.25. From these calculations the ratio between the bulk modulus

and shear modulus (B/G) as well as the ratio between the two directional

bulk moduli (Ba/Bc) have been evaluated. Our calculations show that the

ratio Ba/Bc decreases monotonically as the aluminium content is increased,

whereas the ratio B/G is well below the empirical ductility limit, 1.75, for all

concentrations. In addition, we analyse the electronic structure and the nature

of the chemical bonding, using the balanced crystal orbital overlap population

(BCOOP) (Grechnev et al 2003 J. Phys.: Condens. Matter 15 7751) and the

charge densities. Our analysis suggests that, while aluminium doping decreases

the elastic anisotropy of MgB2 in the a and c directions, it will not change the

brittle behaviour of the material considerably.

(Some figures in this article are in colour only in the electronic version)

Place, publisher, year, edition, pages
2004. Vol. 16, no 29, 5241–5250- p.
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:uu:diva-76316DOI: doi:10.1088/0953-8984/16/29/015OAI: oai:DiVA.org:uu-76316DiVA: diva2:104228
Available from: 2006-03-01 Created: 2006-03-01 Last updated: 2011-01-12

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Publisher's full texthttp://stacks.iop.org/JPhysCM/16/5241

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Souvatzis, Petros

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