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Combined First-Principles and Experimental Study on the Microstructure and Mechanical Characteristics of the Multicomponent Additive-Manufactured Ti-35Nb-7Zr-5Ta Alloy
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- Grubova, Irina Yu. (author)
- Natl Res Tomsk Polytech Univ, Phys Mat Sci & Composite Mat Ctr, Res Sch Chem & Appl Biomed Sci, Tomsk 634050, Russia.
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- Surmenev, Roman A. (author)
- Natl Res Tomsk Polytech Univ, Phys Mat Sci & Composite Mat Ctr, Res Sch Chem & Appl Biomed Sci, Tomsk 634050, Russia.
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- Neyts, Erik C. (author)
- Univ Antwerp, NANOlab Ctr Excellence, Dept Chem, PLASMANT Res Grp, B-2610 Antwerp, Belgium.
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- Natl Res Tomsk Polytech Univ, Phys Mat Sci & Composite Mat Ctr, Res Sch Chem & Appl Biomed Sci, Tomsk 634050, Russia Univ Antwerp, NANOlab Ctr Excellence, Dept Chem, PLASMANT Res Grp, B-2610 Antwerp, Belgium. (creator_code:org_t)
- American Chemical Society (ACS), 2023
- 2023
- English.
- In: ACS Omega. - : American Chemical Society (ACS). - 2470-1343. ; 8:30, s. 27519-27533
- Journal article (peer-reviewed)
Abstract
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- New & beta;-stabilizedTi-based alloys are highly promising forbone implants, thanks in part to their low elasticity. The natureof this elasticity, however, is as yet unknown. We here present combinedfirst-principles DFT calculations and experiments on the microstructure,structural stability, mechanical characteristics, and electronic structureto elucidate this origin. Our results suggest that the studied & beta;Ti-35Nb-7Zr-5Ta wt % (TNZT) alloy manufacturedby the electron-beam powder bed fusion (E-PBF) method has homogeneousmechanical properties (H = 2.01 & PLUSMN; 0.22 GPa and E = 69.48 & PLUSMN; 0.03 GPa) along the building direction,which is dictated by the crystallographic texture and microstructuremorphologies. The analysis of the structural and electronic properties,as the main factors dominating the chemical bonding mechanism, indicatesthat TNZT has a mixture of strong metallic and weak covalent bonding.Our calculations demonstrate that the softening in the Cauchy pressure(C & PRIME; = 98.00 GPa) and elastic constant C ̅ ( 44 ) = 23.84 GPa is the originof the low elasticity of TNZT. Moreover, the nature of this softeningphenomenon can be related to the weakness of the second and thirdneighbor bonds in comparison with the first neighbor bonds in theTNZT. Thus, the obtained results indicate that a carefully designedTNZT alloy can be an excellent candidate for the manufacturing oforthopedic internal fixation devices. In addition, the current findingscan be used as guidance not only for predicting the mechanical propertiesbut also the nature of elastic characteristics of the newly developedalloys with yet unknown properties.
Subject headings
- TEKNIK OCH TEKNOLOGIER -- Materialteknik -- Metallurgi och metalliska material (hsv//swe)
- ENGINEERING AND TECHNOLOGY -- Materials Engineering -- Metallurgy and Metallic Materials (hsv//eng)
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