Abstract A new ADP potential for the Au-Rh system was developed by fitting to a database of experimental and first principle data, and the validity of the potential was tested. Then, the element segregation of Au-Rh nanoparticles was studied by Monte Carlo simulation using this potential. The results show that the preferential segregation behavior of atoms in Au-Rh nanoparticles is not affected by the particle size. On the surface, due to the large surface energy difference between Au and Rh, the element segregation is mainly induced by the surface energy, and Au atoms preferentially occupy the lower coordination sites. In the body, Au atoms tend to occupy the sites with small local pressure to release strain energy, while the whole system tends to reduce the interface area to decrease the interface energy. The element segregation is primarily induced by the strain energy, and the interface energy also participates in the competition. The final structure is the result of the competition between strain energy and interface energy.

中文翻译：

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Au-Rh 系统的 ADP 潜力及其在纳米粒子元素分离中的应用

摘要 通过拟合实验数据和第一性原理数据的数据库，开发了一种新的用于Au-Rh 系统的ADP 电位，并测试了该电位的有效性。然后，利用该电位通过蒙特卡罗模拟研究了 Au-Rh 纳米颗粒的元素偏析。结果表明，Au-Rh 纳米粒子中原子的优先偏析行为不受粒径的影响。在表面上，由于Au和Rh之间的表面能差异较大，元素偏析主要是由表面能引起的，Au原子优先占据较低的配位点。在体内，Au原子倾向于占据局部压力较小的位置释放应变能，而整个系统倾向于减小界面面积以降低界面能。元素偏析主要由应变能引起，界面能也参与竞争。最终的结构是应变能和界面能竞争的结果。