Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
Elastic properties of 4d transition metal alloys: Values and trends
Tafila Tech Univ, Dept Appl Phys, Tafila, Jordan..
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.ORCID iD: 0000-0001-9317-6205
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.ORCID iD: 0000-0001-7724-8299
Show others and affiliations
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, 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
National Category
Condensed Matter Physics
Identifiers
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
Note

QC 20190327

Available from: 2019-03-27 Created: 2019-03-27 Last updated: 2019-04-04Bibliographically approved

Open Access in DiVA

No full text in DiVA

Other links

Publisher's full textScopus

Authority records BETA

Schönecker, StephanLi, XiaoqingLi, WeiJohansson, BörjeVitos, Levente

Search in DiVA

By author/editor
Schönecker, StephanLi, XiaoqingLi, WeiJohansson, BörjeVitos, Levente
By organisation
Applied Material PhysicsMaterials Science and Engineering
In the same journal
Computational materials science
Condensed Matter Physics

Search outside of DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric score

doi
urn-nbn
Total: 107 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf