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首页> 外文期刊>ACS Omega >Atomistic Determination of Anisotropic Surface Energy-Associated Growth Patterns of Magnesium Alloy Dendrites
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Atomistic Determination of Anisotropic Surface Energy-Associated Growth Patterns of Magnesium Alloy Dendrites

机译：镁合金枝晶各向异性表面能相关生长模式的原子确定

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摘要

Because of the existence of anisotropic surface energy with respect to the hexagonal close-packed (hcp) lattice structure, magnesium alloy dendrite prefers to grow along certain crystallographic directions and exhibits a complex growth pattern. To disclose the underlying mechanism behind the three-dimensional (3-D) growth pattern of magnesium alloy dendrite, an anisotropy function was developed in light of the spherical harmonics and experimental findings. Relevant atomistic simulations based on density functional theory were then performed to determine the anisotropic surface energy along different crystallographic directions, and the corresponding anisotropic strength was quantified via the least-square regression. Results of phase field simulations showed that the proposed anisotropy function could satisfactorily describe the 3-D growth pattern of the α-Mg dendrite observed in the experiments. Our investigations shed great insight into understanding the pattern formation of the hcp magnesium alloy dendrite at an atomic level.
机译：由于相对于六方密堆积（hcp）晶格结构存在各向异性的表面能，镁合金枝晶倾向于沿某些晶体学方向生长并表现出复杂的生长模式。为了揭示镁合金枝晶的三维（3-D）生长模式背后的潜在机理，根据球谐函数和实验结果开发了各向异性函数。然后基于密度泛函理论进行了相关的原子模拟，以确定沿不同晶体学方向的各向异性表面能，并通过最小二乘回归对相应的各向异性强度进行了定量。相场仿真结果表明，所提出的各向异性函数可以令人满意地描述实验中观察到的α-Mg枝晶的3-D生长模式。我们的研究为深入了解hcp镁合金枝晶在原子水平上的图案形成提供了深刻的见识。

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