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Effect of rare earth elements on the structures and mechanical properties of magnesium alloys

机译:稀土元素对镁合金组织和力学性能的影响

摘要

By means of first-principles calculations, we have investigated the effects of rare earth elements (REEs) on the structures and mechanical properties of magnesium. The lattice parameters, elastic constants, bulk moduli, shear moduli, Young's moduli and anisotropic parameter of these solid solutions have been calculated and analyzed. The nearest-neighbor distance between Mg and the REEs is also analyzed to explore the correlation with the bulk moduli. The results show that the 4f-electrons and atomic radii play an important role in the strengthening process. The anomalies of the lattice parameters and mechanical properties at Eu and Yb are due to the half-filled and full-filled 4f-electron orbital states. Finally, the increase of directional bonding character near the alloying elements may account for the anisotropy and brittleness of these magnesium alloys.
机译:通过第一性原理计算,我们研究了稀土元素(REE)对镁的结构和力学性能的影响。计算并分析了这些固溶体的晶格参数,弹性常数,体积模量,剪切模量,杨氏模量和各向异性参数。还分析了Mg和REE之间的最近邻居距离,以探索与体模的相关性。结果表明,4f电子和原子半径在强化过程中​​起着重要作用。 Eu和Yb处晶格参数和力学性能的异常是由于半填充和全填充4f电子轨道状态引起的。最后,合金元素附近定向键合特性的增加可能解释了这些镁合金的各向异性和脆性。

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