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Elastic properties of 4d transition metal alloys: Values and trends
Tafila Tech Univ, Dept Appl Phys, Tafila, Jordan..
KTH, Skolan för industriell teknik och management (ITM), Materialvetenskap, Tillämpad materialfysik.ORCID-id: 0000-0001-9317-6205
KTH, Skolan för industriell teknik och management (ITM), Materialvetenskap.
KTH, Skolan för industriell teknik och management (ITM), Materialvetenskap, Tillämpad materialfysik.ORCID-id: 0000-0001-7724-8299
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2019 (Engelska)Ingår i: Computational materials science, ISSN 0927-0256, E-ISSN 1879-0801, Vol. 159, s. 273-280Artikel i tidskrift (Refereegranskat) 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.

Ort, förlag, år, upplaga, sidor
ELSEVIER SCIENCE BV , 2019. Vol. 159, s. 273-280
Nyckelord [en]
Exact muffin-tin orbital method, 4d transition metals, Binary alloys, Elastic constants, First-principles, Structural properties, EGAN RA, 1968, JOURNAL OF PHYSICS PART C SOLID STATE PHYSICS, V1, P763 glas D., 1975, Physical Metallurgy of Zirconium, tos L, 2001, PHYSICAL REVIEW B, V64, dersen O. K., 1998, Tight-Binding Approach to Computational Materials ScienceMRS Symposia Proceedings No. 491, Y GK, 1982, JOURNAL DE PHYSIQUE, V43, P327
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URN: urn:nbn:se:kth:diva-244490DOI: 10.1016/j.commatsci.2018.12.027ISI: 000457856900027Scopus ID: 2-s2.0-85058676887OAI: oai:DiVA.org:kth-244490DiVA, id: diva2:1299580
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QC 20190327

Tillgänglig från: 2019-03-27 Skapad: 2019-03-27 Senast uppdaterad: 2019-04-04Bibliografiskt granskad

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Schönecker, StephanLi, XiaoqingLi, WeiJohansson, BörjeVitos, Levente

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