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Elastic properties ...
Elastic properties of 4d transition metal alloys : Values and trends
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- Al-Zoubi, Noura (författare)
- Tafila Tech Univ, Dept Appl Phys, Tafila, Jordan.
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- Schönecker, Stephan (författare)
- KTH,Tillämpad materialfysik,KTH Royal Inst Technol, Dept Mat Sci & Engn, Appl Mat Phys, SE-10044 Stockholm, Sweden
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- Li, Xiaoqing (författare)
- KTH,Materialvetenskap,KTH Royal Inst Technol, Dept Mat Sci & Engn, Appl Mat Phys, SE-10044 Stockholm, Sweden
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- Li, Wei (författare)
- KTH,Tillämpad materialfysik,KTH Royal Inst Technol, Dept Mat Sci & Engn, Appl Mat Phys, SE-10044 Stockholm, Sweden
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- Johansson, Börje (författare)
- Uppsala universitet,KTH,Materialvetenskap,Materialteori,KTH Royal Inst Technol, Dept Mat Sci & Engn, Appl Mat Phys, SE-10044 Stockholm, Sweden
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- Vitos, Levente (författare)
- Uppsala universitet,KTH,Tillämpad materialfysik,Materialteori,KTH Royal Inst Technol, Dept Mat Sci & Engn, Appl Mat Phys, SE-10044 Stockholm, Sweden; Wigner Res Ctr Phys, Res Inst Solid State Phys & Opt, POB 49, H-1525 Budapest, Hungary
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Tafila Tech Univ, Dept Appl Phys, Tafila, Jordan Tillämpad materialfysik (creator_code:org_t)
- ELSEVIER SCIENCE BV, 2019
- 2019
- Engelska.
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Ingår i: Computational materials science. - : ELSEVIER SCIENCE BV. - 0927-0256 .- 1879-0801. ; 159, s. 273-280
- Relaterad länk:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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https://urn.kb.se/re...
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Abstract
Ämnesord
Stäng
- 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.
Ämnesord
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
- TEKNIK OCH TEKNOLOGIER -- Materialteknik -- Metallurgi och metalliska material (hsv//swe)
- ENGINEERING AND TECHNOLOGY -- Materials Engineering -- Metallurgy and Metallic Materials (hsv//eng)
Nyckelord
- Exact muffin-tin orbital method
- 4d transition metals
- Binary alloys
- Elastic constants
- First-principles
- Structural properties
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