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Rapid screening alloying elements for improved corrosion resistance on the Mg(0001) surface using first principles calculations
Physical Chemistry Chemical Physics ( IF 3.3 ) Pub Date : 2021-11-15 , DOI: 10.1039/d1cp03868k
Chi Zhang 1 , Junsheng Wang 1, 2 , Xin Li 1 , Shuo Wang 1 , Shijie Zhu 3 , Shaokang Guan 3
Affiliation  

The poor corrosion resistance of Mg alloys is a major challenge for their applications. The corrosion of Mg alloys is mainly controlled by the anodic dissolution of Mg and the cathodic hydrogen evolution reaction (HER), which is closely related to the stability and the hydrogen adsorption of the Mg surface. In this work, the effects of alloying elements (As, Ge, Cd, Zn, Ga, Al, and Y) on the stability and the hydrogen adsorption of a Mg(0001) surface have been studied based on first principles calculations. We have developed a horizontally integrated approach to evaluate their effects on corrosion resistance using parameters such as the surface energy, vacancy formation energy, Bader charge, electron density distribution, and the adsorption free energy of H atom at different adsorbed sites. We found that the doped atoms could significantly change the surface atomic structure and electron transfer on the Mg surface. These behaviors modified the energy required to detach the nearest neighbors of doped atoms from the Mg surface, the adsorption free energy of H atoms, and the stable adsorption sites of H atoms on the Mg surface, which regulate the corrosion resistance of Mg alloys. Interestingly, we found that Y doping on the Mg surface increased the corrosion resistance and our new method had tremendous potential in the rapid screening of alloying elements that could improve the stability of Mg alloys and inhibit the hydrogen evolution reaction.

中文翻译:

使用第一性原理计算快速筛选合金元素以提高 Mg(0001) 表面的耐腐蚀性

镁合金较差的耐腐蚀性是其应用的主要挑战。镁合金的腐蚀主要受镁的阳极溶解和阴极析氢反应(HER)控制,这与镁表面的稳定性和氢吸附密切相关。在这项工作中,基于第一性原理计算,研究了合金元素(As、Ge、Cd、Zn、Ga、Al 和 Y)对 Mg(0001) 表面的稳定性和氢吸附的影响。我们开发了一种水平集成的方法,使用表面能、空位形成能、Bader 电荷、电子密度分布和 H 原子在不同吸附位点的吸附自由能等参数来评估它们对耐腐蚀性的影响。我们发现掺杂原子可以显着改变镁表面的表面原子结构和电子转移。这些行为改变了将最近邻的掺杂原子从 Mg 表面分离所需的能量、H 原子的吸附自由能以及 H 原子在 Mg 表面的稳定吸附位点,从而调节了镁合金的耐腐蚀性。有趣的是,我们发现在镁表面掺杂 Y 提高了耐腐蚀性,我们的新方法在合金元素的快速筛选方面具有巨大的潜力,可以提高镁合金的稳定性并抑制析氢反应。H 原子的吸附自由能,以及 H 原子在 Mg 表面的稳定吸附位点,这调节了镁合金的耐蚀性。有趣的是,我们发现在镁表面掺杂 Y 提高了耐腐蚀性,我们的新方法在合金元素的快速筛选方面具有巨大的潜力,可以提高镁合金的稳定性并抑制析氢反应。H 原子的吸附自由能,以及 H 原子在 Mg 表面的稳定吸附位点,这调节了镁合金的耐蚀性。有趣的是,我们发现在镁表面掺杂 Y 提高了耐腐蚀性,我们的新方法在合金元素的快速筛选方面具有巨大的潜力,可以提高镁合金的稳定性并抑制析氢反应。
更新日期:2021-11-26
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