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首页> 外文期刊>The Journal of Chemical Physics >c-T phase diagram and Landau free energies of (AgAu)(55) nanoalloy via neural-network molecular dynamic simulations
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c-T phase diagram and Landau free energies of (AgAu)(55) nanoalloy via neural-network molecular dynamic simulations

机译：通过神经网络分子动态模拟（Agau）（Agau）（55）纳瓦合金的C-T相图和Landau的能量

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摘要

For understanding the structure, dynamics, and thermal stability of (AgAu)(55) nanoalloys, knowledge of the composition-temperature (c-T) phase diagram is essential due to the explicit dependence of properties on composition and temperature. Experimentally, generating the phase diagrams is very challenging, and therefore theoretical insight is necessary. We use an artificial neural network potential for (AgAu)(55) nanoalloys. Predicted global minimum structures for pure gold and gold rich compositions are lower in energy compared to previous reports by density functional theory. The present work based on c-T phase diagram, surface area, surface charge, probability of isomers, and Landau free energies supports the enhancement of catalytic property of Ag-Au nanoalloys by incorporation of Ag up to 24% by composition in Au nanoparticles as found experimentally. The phase diagram shows that there is a coexistence temperature range of 70 K for Ag28Au27 compared to all other compositions. We propose the power spectrum coefficients derived from spherical harmonics as an order parameter to calculate Landau free energies. Published by AIP Publishing.
机译：为了理解（Agau）（55）纳米铝的结构，动力学和热稳定性，由于性质对组合物和温度的明确依赖性，组合物温度（C-T）相图的知识是必不可少的。实验，产生相图非常具有挑战性，因此需要理论洞察力。我们使用（Agau）（55）纳米铝合金的人工神经网络潜力。与先前的密度泛函理论相比，预测纯金和金色富含组合物的全球最小结构较低。基于CT相图，表面积，表面电荷，异构体的概率和Landau自由能量的本作工作支持通过在实验发现的Au纳米粒子中的组合物中掺入高达24％的Ag至24％的Ag-Au nanooloys的催化性能。相图表明，与所有其他组合物相比，对于Ag28au27，存在70k的共存温度范围。我们提出了从球面谐波衍生的功率谱系数作为计算Landau的命令参数。通过AIP发布发布。

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