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First-principles study of the elastic properties of In-Tl random alloys
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
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2010 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 82, no 9, 094201- p.Article in journal (Refereed) Published
Abstract [en]

The composition-dependent lattice parameters and elastic constants of In1-xTlx(0<= 0.4) alloy in face-centered-cubic (fcc) and face-centered-tetragonal (fct) crystallographic phases are calculated by using the first-principles exact muffin-tin orbitals method in combination with coherent-potential approximation. The calculated lattice parameters and elastic constants agree well with the available theoretical and experimental data. For pure In, the fcc phase is mechanically unstable as shown by its negative tetragonal shear modulus C'. With Tl addition, C' of the fcc phase increases whereas that of the fct phase decreases, indicating that the fcc phase becomes mechanically more stable and the fct phase becomes less stable. In addition, the structural energy difference between the fcc and fct phases decreases with x. Both of these effects account for the observed lowering of the fcc-fct martensitic transition temperature upon Tl addition to In. The density of states indicates that the stability of the fct phase relative to the fcc one at low temperatures is due to the particular electronic structure of In and In-Tl alloys.

Place, publisher, year, edition, pages
2010. Vol. 82, no 9, 094201- p.
National Category
Physical Sciences
URN: urn:nbn:se:uu:diva-134821DOI: 10.1103/PhysRevB.82.094201ISI: 000282004500004OAI: oai:DiVA.org:uu-134821DiVA: diva2:373916
Available from: 2010-12-02 Created: 2010-12-01 Last updated: 2012-03-30Bibliographically approved

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Johansson, BörjeVitos, Levente
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