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Elastic properties of 4d transition metal alloys: Values and trends
Tafila Tech Univ, Dept Appl Phys, Tafila, Jordan.
KTH Royal Inst Technol, Dept Mat Sci & Engn, Appl Mat Phys, SE-10044 Stockholm, Sweden.
KTH Royal Inst Technol, Dept Mat Sci & Engn, Appl Mat Phys, SE-10044 Stockholm, Sweden.
KTH Royal Inst Technol, Dept Mat Sci & Engn, Appl Mat Phys, SE-10044 Stockholm, Sweden.
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2019 (English)In: Computational materials science, ISSN 0927-0256, E-ISSN 1879-0801, Vol. 159, p. 273-280Article in journal (Refereed) Published
Abstract [en]

Using the Exact Muffin-Tin Orbitals method within the Perdew-Burke-Ernzerhof exchange-correlation approximation for solids and solid surfaces (PBEso1), we study the single crystal elastic constants of 4d transition metals (atomic number Z between 39 and 47) and their binary alloys in the body centered cubic (bcc) and face centered cubic (fcc) structures. Alloys between the first neighbors Z(Z + 1) and between the second neighbors Z(Z + 2) are considered. The lattice constants, bulk moduli and elastic constants are found in good agreement with the available experimental and theoretical data. It is shown that the correlation between the relative tetragonal shear elastic constant C-fcc'-2C(bcc)' and the structural energy difference between the fcc and bcc lattices Delta E is superior to the previously considered models. For a given crystal structure, the equiatomic Z(Z + 2) alloys turn out to have similar structural and elastic properties as the pure elements with atomic number (Z + 1). Furthermore, alloys with composition Z(1-x)(Z + 2)(x) possess similar properties as Z(1-2x)(Z + 1)(2x). The present theoretical data on the structural and the elastic properties of 4d transition metal alloys provides consistent input for coarse scale modeling of material properties.

Place, publisher, year, edition, pages
ELSEVIER SCIENCE BV , 2019. Vol. 159, p. 273-280
Keywords [en]
Exact muffin-tin orbital method, 4d transition metals, Binary alloys, Elastic constants, First-principles, Structural properties
National Category
Condensed Matter Physics Metallurgy and Metallic Materials
Identifiers
URN: urn:nbn:se:uu:diva-378523DOI: 10.1016/j.commatsci.2018.12.027ISI: 000457856900027OAI: oai:DiVA.org:uu-378523DiVA, id: diva2:1298703
Funder
Swedish Research CouncilSwedish Foundation for Strategic Research The Swedish Foundation for International Cooperation in Research and Higher Education (STINT)Carl Tryggers foundation Available from: 2019-03-25 Created: 2019-03-25 Last updated: 2019-03-25Bibliographically approved

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Johansson, BörjeVitos, Levente

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