Influence of Fe on Al4C3 as a heterogeneous nucleation substrate: a first-principles study
Influence of Fe on Al4C3 as a heterogeneous nucleation substrate: a first-principles study
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Fe 对作为异质成核基质的 Al4C3 的影响：第一性原理研究
DOI：
10.1088/2053-1591/aa922e
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发表时间：
2017-10
影响因子：
2.3
通讯作者：
Zhou Naigen
中科院分区：
文献类型：
--
作者：
Wei Chunhui;Li Ke;Yao Lifeng;Zhou Naigen
为了阐明Fe对Al 4C 3晶体结构的影响及其对初生Mg晶粒的碳细化作用，采用第一性原理计算方法研究了Fe在Al 4C 3中的吸附能和电子结构.结果表明，H1和H2′是Al端和C端Fe/Al 4C 3（0 0 0 1）吸附体系最稳定的吸附位.根据形成能计算，H2′吸附体系比H1吸附体系更稳定，表明Fe原子应该吸附在C端表面而不是Al端表面.吸附体系的原子结构分析表明，当吸附覆盖度超过0.25 ML的Fe原子时，Al 4C 3（0001）的表面结构被重构。因此，Fe的吸附可能会削弱Al_4C_3颗粒的异质形核能力。这解释了观察到的实验现象，即过高的Fe含量负面地影响具有添加的碳的Mg合金的细化。
To elucidate the influence of Fe on the crystal structure of Al4C3 and its carbonaceous refining effect on primary Mg grains, the adsorption energy and electronic structure of adsorption were investigated via first-principles calculations. The results show that H1 and H2′ are the most stable adsorption sites for the Al-terminated and C-terminated Fe/Al4C3(0 0 0 1) adsorption systems. Based on their formation energies, the H2′ adsorption system is more stable than the H1 adsorption system, indicating that Fe atoms should adsorb on the C-terminated surface rather than on the Al-terminated surface. Analyzing the atomic structure of the adsorption system revealed that the surface structure of Al4C3(0 0 0 1) is reconstructed when the adsorption coverage exceeds 0.25 ML of Fe atoms. Thus, Fe adsorption may weaken the heterogeneous nucleation potency of Al4C3 particles. This explains the observed experimental phenomenon that excessively high Fe contents negatively influence the refinement of Mg alloys with added carbon.
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