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Molecular dynamics simulation for cooling rate dependence of solidification microstructures of silver

机译:银凝固组织冷却速率依赖性的分子动力学模拟

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A molecular dynamics simulation study has been performed to investigate the solid microstructures of Ag at room temperature resulted from rapid solidification with six cooling rates by using Quantum Sutton-Chen (QSC) many body potential. Several structural analysis methods have been employed to characterize and analyze the atomic configurations in the system. T he results reveal that as the cooling rate gamma >= 1.0 X 10(13) K/s, an amorphous structure can be obtained; as the cooling rates in the range of gamma = 5.0 x 10(12) similar to 1.38 x 10(11) K/s, the coexistence structures of the meta-stable hcp with stable fcc configurations can be formed with phase separating or layering structures. Moreover, by using the 3D graphics technology, the arrangement of atoms in the system reveals that the phase separating occurs before the layering structures can be formed following the cooling rate decreasing. And an interesting layering structures have been found, in which the central atoms of fcc and hcp basic clusters are arranged by alternate close-packed-layers with a new repeating sequence ABCB. (C) 2008 Elsevier B.V. All rights reserved.
机译:已经进行了分子动力学模拟研究,以研究利用六种冷却速率的量子萨顿-陈(QSC)的多体势快速凝固后在室温下产生的Ag的固体微观结构。已经采用了几种结构分析方法来表征和分析系统中的原子构型。结果表明,当冷却速率gamma> = 1.0 X 10(13)K / s时,可以获得非晶态结构。由于冷却速率在gamma = 5.0 x 10(12)的范围内类似于1.38 x 10(11)K / s,因此具有稳定fcc配置的亚稳定hcp的共存结构可以形成相分离或分层结构。此外,通过使用3D图形技术,系统中原子的排列显示出在冷却速率降低之后可以形成分层结构之前就发生了相分离。并且已经发现了有趣的分层结构,其中fcc和hcp基本簇的中心原子由具有新重复序列ABCB的交替紧密堆积层排列。 (C)2008 Elsevier B.V.保留所有权利。

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