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Prediction on temperature dependent elastic constants of “soft” metal Al by AIMD and QHA

Journal of Materials Science & Technology 2020年第10期42卷 92-97页

作者： Haijun Zhang Chenhui Li philippe djemia Rui Yang Qingmiao Hua Institute of Metal Research Chinese Academy of SciencesWenhua Road 72Shenyang110016China School of Materials Science and Engineering University of Science and Technology of ChinaJinzhai Road 96Hefei230026China LSPM-CNRS3407 Universite Paris 13Sorbonne Paris CiteVilletaneuse93430France

First-principles methods based on density functional theory(DFT)are nowadays routinely applied to calculate the elastic constants of materials at temperature of 0 K.Nevertheless,the first-principles calculations of elastic constants at finite temperature are not straightforward.In the present work,the feasibility of the ab initio molecular dynamic(AIMD)method in calculations of the temperature dependent elastic constants of relatively"soft"metals,taking face centered cubic(FCC)aluminum(Al)as example,is explored.The AIMD calculations are performed with carefully selected strain tensors and strain magnitude.In parallel with the AIMD calculations,first-principles calculations with the quasiharmonic approximation(QHA)are performed as well.We show that all three independent elastic constant components(C11,C12 and C44)of Al from both the AIMD and QHA calculations decrease with increasing temperature T,in good agreement with those from experimental measurements.Our work allows us to quantify the individual contributions of the volume expansion,lattice vibration(excluding those contributed to the volume expansion),and electronic temperature effects to the temperature induced variation of the elastic constants.For Al with stable FCC crystal structure,the volume expansion effect contributes the major part(about 75%~80%)in the temperature induced variation of the elastic constants.The contribution of the lattice vibration is minor(about 20%~25%)while the electronic temperature effect is negligible.Although the elastic constants soften with increasing temperature,FCC Al satisfies the Born elastic stability criteria with temperature up to the experimental melting point.

关键词： Elastic constant First-principle Molecular dynamics Vibration Aluminum

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Thin films of binary amorphous Zn-Zr alloys developed by magnetron co-sputtering for the production of degradable coronary stents:A preliminary study

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Bioactive Materials 2018年第4期3卷 385-388页

作者： Nathalie Annonay Fatiha Challali Marie-Noelle Labour Valerie Bockelee A.Garcia-Sanchez Florent Tetard Marie-Paule Besland philippe djemia Frederic Chaubet Laboratoire de Science des Materiaux et des Procedes UPR CNRS 3407Universite Paris 13Sorbonne-Paris-CiteInstitut Galilee99 av J.B.Clement93430VilletaneuseFrance Laboratory for Vascular Translational Science Inserm U1148Universite Paris 13Universite Paris-DiderotSorbonne-Paris-CiteInstitut Galilee99 av J.B.Clement93430VilletaneuseFrance Institut des Materiaux Jean Rouxel(IMN)UMR CNRS 6502 Universite de Nantes2rue de la HoussiniereB.P.3222944322Nantes Cedex 3France

1.Introduction Vascular stents are endo-prostheses that allow the restoration of blood flow in case of obstruction of a vessel.A stent usually consists of a corrosion-resistant metal such as Nitinol,316L steel or a CoCr alloy[1].Many studies have been undertaken for the production of polymer degradable stents[2,3]or metallic stents[4,5]and,among these,devices made of pure zinc or crystallized alloy based on zinc obtained by molding and extrusion are promising in terms of biodegradability,biocompatibility and mechanical properties[6],but also concerning the degradation rate of the stent which should to be effective until arterial remodeling and tissue healing are complete[5].The objective of this preliminary study is the comparison of the degradation in simulated biological medium and the endothelial cytotoxicity of amorphous and crystallized thin ZnZr films according to their composition and structure.In this work,the thin layers were deposited on silicon substrates by magnetron co-sputtering.This technology is already used to make metal stents[7,8].

关键词： alloy alloys corrosion

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