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有序結(jié)構(gòu)Al3Er對應(yīng)的Er在Al中固溶度的第一性原理計算
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材料科學(xué)與工程學(xué)院

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The study of the solubility of Er in Al from the first-principles
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College of Materials Science and Engineering, Key Laboratory of Advanced Functional Materials, Education Ministry of China

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    摘要:

    采用基于密度泛函理論的第一性原理計算方法獲得了hR20、cP4和hP8結(jié)構(gòu)Al3Er對應(yīng)的Er的固溶度曲線。同時,在計算中利用了對Er的4f電子分別視為核心電子和價電子的不同贗勢。通過對不同4f電子近似下獲得的溶解焓的加權(quán)平均,獲得的cP4結(jié)構(gòu)Al3Er對應(yīng)的Er的固溶度曲線更加接近實驗測量結(jié)果。計算獲得的hR20、cP4和hP8結(jié)構(gòu)Al3Er對應(yīng)的Er的固溶度量值近似相等,遠(yuǎn)小于hP8結(jié)構(gòu)對應(yīng)的固溶度值。結(jié)合結(jié)構(gòu)分析顯示,cP4結(jié)構(gòu)比hR20結(jié)構(gòu)簡單是造成cP4結(jié)構(gòu)Al3Er更易從固溶體中析出的主要原因。

    Abstract:

    The solubility curves of Er in Al-Er alloys were investigated by means of first principles calculations based on the density functional theory. The solution energies of Er atoms in these Al-Er alloys were calculated by using the “Frozen core” approximation and “Standard potential” approximation for the 4f electrons, respectively. The calculated results showed that the solution energies of hR20, cP4 and hP8-Al3Er were -1.003 and -0.767 eV/Er atom, -0.989 and -0.787 eV/Er atom, -0.967 and -0.713 eV/Er atom, respectively, obtained from the two approximations. The lattice dynamics calculation showed that the excess enthalpies of hR20, cP4 and hP8-Al3Er were 3.301, 3.226 and 3.309 kB/Er atom. The simulated solubility curves were obtained by combining the lattice dynamics values and the weighted average of the solution energy values. The calculated solubility curves of cP4-Al3Er were consistent with the experimental values, which indicates that the 4f electrons play a very important role. In addition, the solubility curve of cP4-Al3Er was very close to that of the hR20-Al3Er, but lower than that of hP8-Al3Er at the same temperature. The chemical driving forces corresponding to the solubility curves of hR20 and cP4-Al3Er were also close to each other, but larger than that of the hP8-Al3Er. Due to the smaller interfacial energy in Al matrix of cP4-Al3Er than that of hR20-Al3Er, it could be deduced that the cP4-Al3Er precipitation was the first in priority order, which was consistent with the experimental observations.

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高春來,高坤元,熊湘沅,黃暉,文勝平,吳曉藍(lán),聶祚仁.有序結(jié)構(gòu)Al3Er對應(yīng)的Er在Al中固溶度的第一性原理計算[J].稀有金屬材料與工程,2020,49(8):2738~2745.[高春來,Gao Kunyuan, Xiong Xiangyuan, Huang hui, Wen Shengping, Wu Xiaolan, Nie Zuoren. The study of the solubility of Er in Al from the first-principles[J]. Rare Metal Materials and Engineering,2020,49(8):2738~2745.]
DOI:10.12442/j. issn.1002-185X.20190623

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  • 收稿日期:2019-07-29
  • 最后修改日期:2019-10-14
  • 錄用日期:2019-10-14
  • 在線發(fā)布日期: 2020-09-27
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