Er对镁合金固溶强化作用的第一性原理研究
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First-Principles Study on Solid Solution Strengthening Effect of Er on Mg Alloy
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    摘要:

    采用虚拟晶胞近似方法控制固溶体中的Er含量,基于密度泛函理论的第一性原理赝势方法研究了Er对Mg-xEr(x=1 at.%~6 at.%)固溶体的固溶强化作用。计算结果表明:Mg-xEr(x=1 at.%~6at.%)固溶体的体模量(B)随Er含量的增加而逐渐增大,当Er含量为4at.%时体模量达到最高值,之后基本保持不变。剪切模量(G)和杨氏模量(E)随Er含量的增加而降低,当Er含量达到6%时,又略微增大。6种固溶体的G/B值均小于0.57,都是韧 性材料。Er掺杂量为1 at.%~5 at.%的区间内,随Er含量的增加,固溶体的G/B值明显降低, 泊松比(ν)增大,合金韧塑性提高;当Er含量继续增大到6at.%,固溶体的G/B值有所升高,泊松比(ν)减小,合金韧塑性下降。随着Er含量的增加,态密度整体向低能级区域移动,费米能级低能级区域的成键电子数逐渐增多,同时底带宽度明显变宽,合金成键能力增强。在Er含量为1 at.%~ 2 at.%的区间内,受Er-4f电子影响总态密度图中出现了明显的赝能隙,费米能级在赝能隙高能 侧,合金电子跃迁困难。当Er含量大于2 at.%时,赝能隙变得不明显,费米能级处的态密度 值比较高,合金活性增强。

    Abstract:

    The method of virtual crystal approximation is deployed to control the content of Er in solid solution and the first-principle pseudopotential plane wave (PP W) method based on the density functional theory is uses to study the solid solution strengthening effect of Er on Mg-xEr(x=1 at.%—6 at.%) solid solution. The results indicate that the bulk modulus(B) raises with the increasing content of Er, which peaks at 4at.% Er and remains at almost same level afterwards. Young′s modulus(E) and shear modulus(G) drop with the increment of Er content, while they increase slightly when Er content reaches 6 at.%. The G/B values of six Mg-xEr(x=1 at.% —6 at.%) solid solutions are less than 0.57, all the Mg solid solutions are ductile materials. With the increasing of Er doped amount in the range of 1 at.%—5 at.%, the G/B value of solid solution decreases significantly, while Poisson ratio (ν) increases and the toughness and plasticity of the solid solutions increase. When Er content increases to 6at.%,the G/B value of solid solution decreaseds to some extent, while ν increaseds, and the toughness and plasticity of the solid solutions increase. As the amount of Er increases, the density of state (DOS) moves to the low-energy region as a whole, and the average quantity of bonding electron at low-energy region of Fermi level grows and the bottom band widens simultaneously, resulting in greater bonding capacity. Affected by electrons in the 4f orbital, a clear pseudogap turns up in the total density of state (TDOS) figure when Er content is between 1 at.%—2 at.%. The Fermi level is at the high-energy region of pseudogap where the electronic transition is hard to achieve. When Er content is higher than 2at.%, the pseudogap turns blur and DOS at the Fermi level is high, which means the activity of these solid solutions is increased.

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刘子利王文静刘希琴刘洋王渠东. Er对镁合金固溶强化作用的第一性原理研究[J].南京航空航天大学学报,2016,48(4):577-582

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  • 在线发布日期: 2016-09-08
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