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A new approach to construct bulk and size-dependent continuous binary solution phase diagrams of alloys

机译：构造与体积和尺寸有关的连续二元合金相图的新方法

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摘要

The construction of bulk and size-dependent temperature-composition phase diagrams of alloys is critical for their industrial applications. However, the nano-phase diagrams are difficult to be determined accurately by experiments since the nano-phase equilibrium is metastable. In this work, a new approach was developed to construct both bulk and size-dependent continuous binary solution phase diagrams with three steps: (1) determining bulk atomic interaction energy by using ab initio molecular dynamics simulation; (2) calculating size-dependent melting enthalpy, melting temperature, and atomic interaction energy using a unified nanothermodynamics model; and (3) constructing phase diagrams with the above parameters, where a typical Au-Ag alloy was studied here as an example. It is found that (i) the simulated bulk atomic interaction energy is consistent with experimental data; (ii) the melting enthalpy, melting temperature, and atomic interaction energy decrease with decreasing material size for isolated nanocrystals; and (iii) the temperatures of the solidus and liquidus curves drop and the two-phase zone becomes small for the Au-Ag nanoalloy. The general approach developed here can be used to investigate other continuous binary alloy systems and can be extended to construct other phase diagrams, for example, the eutectic phase diagram.
机译：合金的体积和尺寸相关的温度组成相图的构建对其工业应用至关重要。然而，由于纳米相平衡是亚稳态的，因此难以通过实验准确确定纳米相图。在这项工作中，开发了一种新的方法，该方法可通过三个步骤构造体积和尺寸相关的连续二元溶液相图：（1）通过使用从头算分子动力学模拟确定本体原子相互作用能; （2）使用统一的纳米热力学模型计算与尺寸有关的熔化焓，熔化温度和原子相互作用能; （3）利用以上参数构造相图，以典型的Au-Ag合金为例进行研究。发现：（i）模拟的本体原子相互作用能与实验数据一致; （ii）分离的纳米晶体的熔化焓，熔化温度和原子相互作用能随着材料尺寸的减小而降低; （iii）Au-Ag纳米合金的固相线和液相线曲线的温度下降并且两相区变小。此处开发的一般方法可用于研究其他连续二元合金系统，并可扩展为构造其他相图，例如共晶相图。

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