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Crystallographic information of intermediate phases in binary Mg-X (X=Sn, Y, Sc, Ag) alloys.

ABSTRACT: The compositions and structures of thermodynamically stable or metastable precipitations in binary Mg-X (X=Sn, Y, Sc, Ag) alloys are predicted using ab-initio evolutionary algorithm. The geometry optimizations of the predicted intermetallic compounds are carried out in the framework of density functional theory (DFT) [1]. A complete list of the optimized crystallographic information (in cif format) of the predicted intermetallic phases is presented here. The data is related to "Predictions on the compositions, structures, and mechanical properties of intermediate phases in binary Mg-X (X=Sn, Y, Sc, Ag ) alloys" by Liu et al. [2].

SUBMITTER: Liu D

PROVIDER: S-EPMC4510453 | biostudies-literature | 2015 Sep

REPOSITORIES: biostudies-literature

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Crystallographic information of intermediate phases in binary Mg-X (X=Sn, Y, Sc, Ag) alloys.

Liu Dongyan D Dai Xuefeng X Wen Xiaohong X Qin Gaowu G Meng Xiangying X

Data in brief 20150527

The compositions and structures of thermodynamically stable or metastable precipitations in binary Mg-X (X=Sn, Y, Sc, Ag) alloys are predicted using ab-initio evolutionary algorithm. The geometry optimizations of the predicted intermetallic compounds are carried out in the framework of density functional theory (DFT) [1]. A complete list of the optimized crystallographic information (in cif format) of the predicted intermetallic phases is presented here. The data is related to "Predictions on th ...[more]

PMID: 26217787

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Project description:Biomedical implants and devices for tissue engineering in clinics, mainly made of polymers and stiff metallic materials, require possibly secondary surgery or life-long medicine. Biodegradable metals for biomedical implants and devices exhibit huge potential to improve the prognosis of patients. In this work, we developed a new type of biodegradable binary zinc (Zn) alloys with 16 rare earth elements (REEs) including Sc, Y, La to Nd, and Sm to Lu, respectively. The effects of REEs on the alloy microstructure, mechanical properties, corrosion behavior and in vitro and in vivo biocompatibility of Zn were systematically investigated using pure Zn as control. All Zn-RE alloys generally exhibited improved mechanical properties, and biocompatibilities compared to pure Zn, especially the tensile strength and ductility of Zn-RE alloys were dramatically enhanced. Among the Zn-RE alloys, different REEs presented enhancement effects at varied extent. Y, Ho and Lu were the three elements displaying greatest improvements in majority of alloys properties, while Eu, Gd and Dy exhibited least improvement. Furthermore, the Zn-RE alloys were comparable with other Zn alloys and also exhibited superior properties to Mg-RE alloys. The in vivo experiment using Zn–La, Zn–Ce, and Zn–Nd alloys as tibia bone implants in rabbit demonstrated the excellent tissue biocompatibility and much more obvious osseointegration than the pure Zn control group. This work presented the significant potential of the developed Zn-RE binary alloys as novel degradable metal for biomedical implants and devices. Graphical abstract (a) Material preparation and characterizations. (b) Mechanical Properties and (c) Bone-implant interfaces.Image 1 Highlights • Novel binary Zn alloys with 16 rare earth elements including Sc, Y, La–Nd, Sm–Lu were firstly developed.• The alloying of rare earth element increased the tensile strength and elongation rate of pure Zn.• The Y, Ho, and Lu were the three elements that signficantly improved most of properties of Zn.• The binary Zn-RE alloys display superior property enhancement from rare earth element compared to Mg-RE alloys.• The in vivo implantation of the Zn–La, Zn–Ce, and Zn–Nd alloys exhibited much more obvious osseointegration than the pure Zn.

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Crystallographic information of intermediate phases in binary Mg-X (X=Sn, Y, Sc, Ag) alloys.

Publications

Crystallographic information of intermediate phases in binary Mg-X (X=Sn, Y, Sc, Ag) alloys.

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