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首页> 外文期刊>Philosophical magazine: structure and properties of condensed matter >The melting mechanism in binary Pd0.25Ni0.75 nanoparticles: molecular dynamics simulations
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The melting mechanism in binary Pd0.25Ni0.75 nanoparticles: molecular dynamics simulations

机译：二元PD0.25NI0.75纳米颗粒中的熔融机制：分子动力学模拟

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摘要

The melting mechanism for Pd0.25Ni0.75 alloy nanoparticles (NPs) was investigated using molecular dynamics (MD) simulations with quantum Sutton-Chen many-body potentials. NPs of six different sizes ranging from 682 to 22,242 atoms were studied to observe the effect of size on the melting point. The melting temperatures of the NPs were estimated by following the changes in both the thermodynamic and structural quantities such as the total energy, heat capacity and Lindemann index. We also used a thermodynamics model to better estimate the melting point and to check the accuracy of MD simulations. We observed that the melting points of the NPs decreased as their sizes decreased. Although the MD simulations for the bulk system yielded higher melting temperatures because of the lack of a seed for the liquid phase, the melting temperatures determined for both the bulk material and the NPs are in good agreement with those predicted from the thermodynamics model. The melting mechanism proceeds in two steps: firstly, a liquid-like shell is formed in the outer regions of the NP with increasing temperature. The thickness of the liquid-like shell increases with increasing temperature until the shell reaches a critical thickness. Then, the entire Pd-Ni NP including core-related solid-like regions melts at once.
机译：利用Quantum Sutton-Chen许多身体电位研究了PD0.25NI0.75合金纳米颗粒（NPS）的熔融机制。研究了六种不同尺寸的NP，从682到22,242个原子中均进行了研究，以观察大小对熔点的影响。通过遵循热力学和结构数量的变化，估计NPS的熔化温度，例如总能量，热容量和Lindemann指标。我们还使用了热力学模型来更好地估计熔点并检查MD模拟的准确性。我们观察到，随着尺寸减少，NPS的熔点降低。尽管对于散装系统的MD模拟产生较高的熔化温度，因为缺乏用于液相的种子，但是对散装材料和NPS确定的熔化温度与从热力学模型预测的那些吻合良好。熔化机构以两个步骤进行：首先，在NP的外部区域中形成液体状壳，温度升高。液体样壳的厚度随着温度的增加而增加，直到壳达到临界厚度。然后，包括与核心相关的固体区域的整个PD-Ni NP立即熔化。

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