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首页> 外文期刊>Acta biomaterialia >First-principles studies on alloying and simplified thermodynamic aqueous chemical stability of calcium-, zinc-, aluminum-, yttrium- and iron-doped magnesium alloys.
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First-principles studies on alloying and simplified thermodynamic aqueous chemical stability of calcium-, zinc-, aluminum-, yttrium- and iron-doped magnesium alloys.

机译：掺杂钙，锌，铝，钇和铁的镁合金的合金化和简化的热力学水溶液化学稳定性的第一性原理研究。

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摘要

In the present study, the density functional theory implemented in the Vienna Ab-initio Simulation Package has been used to investigate the alloying effects of different elements of calcium, zinc, yttrium, aluminum and iron when introduced in the Mg crystal lattice. In particular, studies have been conducted to investigate the thermodynamics of the overall hydrolysis reaction of the different alloys with pure water. Phase stability results obtained from the first-principles calculations of the alloys considered are in good agreement with the published phase diagrams. The heats of the aqueous chemical reactions calculated in this study have been compared with that corresponding to the reaction of pure Mg with water. The heats of reactions dependence on the chemical compositions of the alloys have been investigated and, specifically, the role of Ca, Zn, Y, Al and Fe on the aqueous chemical stability and reactivity of these Mg alloys have been discussed. Results of these studies will help understand the biodegradable characteristic of Mg based alloys.
机译：在本研究中，已使用Vienna Ab-initio模拟软件包中实现的密度泛函理论研究了将Mg晶格中引入的钙，锌，钇，铝和铁的不同元素的合金化作用。特别地，已经进行研究以研究不同合金与纯水的整体水解反应的热力学。从所考虑合金的第一性原理计算中获得的相稳定性结果与已公布的相图非常吻合。这项研究中计算出的水化学反应的热已与纯Mg与水反应的热进行了比较。已经研究了依赖于合金化学成分的反应热，并且特别地，讨论了Ca，Zn，Y，Al和Fe对这些Mg合金的水化学稳定性和反应性的作用。这些研究的结果将有助于理解镁基合金的可生物降解特性。

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