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Energetics Of Nonequilibrium Solidification In Al-sm

机译：Al-sm非平衡凝固的能量学

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Solution-based thermodynamic modeling, aided by first-principles calculations, is employed here to examine phase transformations in the Al-Sm binary system which may give rise to product phases that are metastable or have a composition that deviates substantially from equilibrium. In addition to describing the pure undercooled Al liquid with a two-state model that accounts for structural ordering, thermodynamic descriptions of the fcc phase, and intermediate compounds (Al_4Sm-β, Al_(11)Sm_3-α, Al_3Sm-δ, and Al_2Sm-σ) are reanalyzed using special quasirandom structure and first-principles calculations. The possible phase compositions are presented over a range of temperatures using a "Baker-Cahn" analysis of the energetics of solidification and compared with reports of rapid solidification. The energetics associated with varying degrees of chemical partitioning are quantified and compared with experimental observations of the metastable Al_(11)Sm_3-α primary phase and reports of amorphous solids.
机译：在第一原理计算的帮助下，基于溶液的热力学建模在此处用于检查Al-Sm二元体系中的相变，该相变可能会产生亚稳态或组成基本偏离平衡的相。除了使用解释结构顺序的两态模型描述纯过冷的Al液体之外，还对fcc相和中间化合物（Al_4Sm-β，Al_（11）Sm_3-α，Al_3Sm-δ和Al_2Sm -σ）使用特殊的拟随机结构和第一性原理计算进行重新分析。使用“ Baker-Cahn”分析凝固能，并在一定温度范围内给出可能的相组成，并与快速凝固的报告进行比较。量化与不同化学分配程度相关的能量，并将其与亚稳态Al_（11）Sm_3-α主相的实验观察结果以及无定形固体的报告进行比较。

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