Synergetic effects of solute and strain in biocompatible Zn-based and Mg-based alloys

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989100%3A27740%2F19%3A10243651" target="_blank" >RIV/61989100:27740/19:10243651 - isvavai.cz</a>

Výsledek na webu

<a href="https://www.sciencedirect.com/science/article/abs/pii/S1359645419306524?via%3Dihub" target="_blank" >https://www.sciencedirect.com/science/article/abs/pii/S1359645419306524?via%3Dihub</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.actamat.2019.09.059" target="_blank" >10.1016/j.actamat.2019.09.059</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Synergetic effects of solute and strain in biocompatible Zn-based and Mg-based alloys

Popis výsledku v původním jazyce

Zn-based and Mg-based alloys have been considered highly promising biodegradable materials for cardiovascular stent applications due to their excellent biocompatibility and moderate in vitro degradation rates. However, their strength is too poor for use in cardiovascular stents. The strength of these metals can be related to the sizes of the dislocation cores and the threshold stresses needed to activate slip, i.e., the Peierls stress. Using density functional theory (DFT) and an ab initio-informed semi-discrete PeierlsNabarro model, we investigate the coupled effect of the solute element and mechanical straining on the stacking fault energy, basal dislocation core structures and Peierls stresses in both Zn-based and Mg-based alloys. We consider several biocompatible solute elements, Li, Al, Mn, Fe, Cu, Mg and Zn, in the same atomic concentrations. The combined analysis here suggests some elements, like Fe, can potentially enhance strength in both Zn-based and Mg-based alloys, while other elements, like Li, can lead to opposing effects in Zn and Mg. We show that the effect of solute strengthening and longitudinal straining on SFEs is much stronger for the Zn-based alloys than for the Mg-based alloys. DFT investigations on electronic structure and bond lengths reveal a coupled chemical-mechanical effect of solute and strain on electronic polarization, charge transfer, and bonding strength, which can explain the weak mechanical effect on Zn-based alloys and the variable strengthening effect among these solutes. These findings can provide critical information needed in solute selection in Zn-based and Mg-based alloy design for biomedical applications. (C) 2019 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

Název v anglickém jazyce

Synergetic effects of solute and strain in biocompatible Zn-based and Mg-based alloys

Popis výsledku anglicky

Zn-based and Mg-based alloys have been considered highly promising biodegradable materials for cardiovascular stent applications due to their excellent biocompatibility and moderate in vitro degradation rates. However, their strength is too poor for use in cardiovascular stents. The strength of these metals can be related to the sizes of the dislocation cores and the threshold stresses needed to activate slip, i.e., the Peierls stress. Using density functional theory (DFT) and an ab initio-informed semi-discrete PeierlsNabarro model, we investigate the coupled effect of the solute element and mechanical straining on the stacking fault energy, basal dislocation core structures and Peierls stresses in both Zn-based and Mg-based alloys. We consider several biocompatible solute elements, Li, Al, Mn, Fe, Cu, Mg and Zn, in the same atomic concentrations. The combined analysis here suggests some elements, like Fe, can potentially enhance strength in both Zn-based and Mg-based alloys, while other elements, like Li, can lead to opposing effects in Zn and Mg. We show that the effect of solute strengthening and longitudinal straining on SFEs is much stronger for the Zn-based alloys than for the Mg-based alloys. DFT investigations on electronic structure and bond lengths reveal a coupled chemical-mechanical effect of solute and strain on electronic polarization, charge transfer, and bonding strength, which can explain the weak mechanical effect on Zn-based alloys and the variable strengthening effect among these solutes. These findings can provide critical information needed in solute selection in Zn-based and Mg-based alloy design for biomedical applications. (C) 2019 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2019

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Acta Materialia

ISSN

1359-6454

e-ISSN

—

Svazek periodika

181

Číslo periodika v rámci svazku

181

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

16

Strana od-do

423-438

Kód UT WoS článku

000498749300036

EID výsledku v databázi Scopus

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