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First-principles calculations of diffusion activation energies for designing anti-self-aging biodegradable zinc alloys

机译：用于设计抗自变老化可生物降解锌合金的扩散活化能量的第一原理计算

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摘要

Zn alloys are promising materials for application in the fabrication of vascular stents because they have a desirable degradation rate and acceptable biocompatibility.However, the poor thermostability of Zn is one limitation that needs to be addressed in order to broaden their clinical applications.Suppression atomic diffusion is of practical significance when enhancing the thermostability of Zn alloys.The present study seeks to examine lattice diffusion associated with various alloy elements by calculating the diffusion activation energies for nineteen substitutional solutes via first-principles calculations combined with CINEB methods.The calculated activation energies depend strongly on the size and the number of d-electrons of the solute atoms.The trend to improve the thermostability and creep resistance of Zn alloys at ambient temperature can also be predicted using the Nabarro-Herring model.An anti-self-aging Zn-Cu alloy was prepared to verify our calculation results.Therefore, the present work has great significance for the design of biodegradable zinc alloys with improved thermostability.
机译：Zn合金是希望在血管支架制造中的应用材料，因为它们具有所需的降解速率和可接受的生物相容性。但是，Zn的差的恒温性是需要解决的一个限制，以便拓宽其临床应用。抑制原子扩散当提高Zn合金的热稳定性时，目前的研究旨在通过计算通过第一原理计算来检查与各种合金元件的晶格扩散与各种合金元素相关，通过第一原理计算结合Cineb方法。计算的激活能量取决于强烈地对溶质原子的D形电子的大小和数量。使用Nabarro-Herring模型，还可以预测改善环境温度在环境温度下Zn合金的热稳定性和蠕变电阻的趋势。An-Self-aging Zn-准备Cu合金以验证我们的计算结果。因此，T他目前的工作对于具有改进的热稳定性的可生物降解的锌合金的设计具有重要意义。

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  • 来源
    《Journal of Materials Research》 |2021年第7期|1475-1486|共12页
  • 作者

    Shihao Fan; Rui Yue; Song Li; Guangyin Yuan; Zhaohui Jin;

  • 作者单位

    National Engineering Research Center of Light Alloy Net Forming and Key State Laboratory of Metal Matrix Composites School of Materials Science and Engineering Shanghai Jiao Tong University Shanghai 200240 China;

    National Engineering Research Center of Light Alloy Net Forming and Key State Laboratory of Metal Matrix Composites School of Materials Science and Engineering Shanghai Jiao Tong University Shanghai 200240 China;

    National Engineering Research Center of Light Alloy Net Forming and Key State Laboratory of Metal Matrix Composites School of Materials Science and Engineering Shanghai Jiao Tong University Shanghai 200240 China;

    National Engineering Research Center of Light Alloy Net Forming and Key State Laboratory of Metal Matrix Composites School of Materials Science and Engineering Shanghai Jiao Tong University Shanghai 200240 China;

    Shenyang National Laboratory for Materials Science Institute of Metal Research Chinese Academy of Sciences 72 Wenhua Road Shenyang 110016 China;

  • 收录信息 美国《科学引文索引》(SCI);美国《工程索引》(EI);美国《生物学医学文摘》(MEDLINE);
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  • 正文语种 eng
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