Nanomaterials are vital in catalysis, sensing, energy storage, and biomedicine and now incorporate multiprincipal element materials to meet evolving technological demands. However, achieving a uniform distribution of multiple elements in these nanomaterials poses significant challenges. In this study, various Cu–Ni compositions were used as a model system to investigate the formation of bimetallic nanoparticles by employing computer simulation molecular dynamics methods and comparing the results with observations from solution-combustion-synthesized materials of the same compositions. The findings reveal the successful synthesis of 12–18 nm bimetallic Cu–Ni nanoparticles with high phase homogeneity, alongside phase-segregated nanoparticles predicted by molecular dynamics simulations. Based on the comparison of the experimental and computational data, a possible scenario for phase segregation during the synthesis was proposed. It includes clustering of the atoms of the same type in an initial solution or the stage of gel formation and further developing segregation during the combustion/cooling stage. The research concludes that early synthesis stages, including particle preformation, significantly influence the phase homogeneity of multiprincipal element alloys. This study contributes to understanding nanomaterial formation, offering insights for improved alloy synthesis and enhanced functionalities in advanced applications.

中文翻译：

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双金属 CuNi 纳米颗粒形成：溶液燃烧合成和分子动力学方法


纳米材料在催化、传感、储能和生物医学中至关重要，现在结合了多主元素材料以满足不断发展的技术需求。然而，在这些纳米材料中实现多种元素的均匀分布带来了重大挑战。在本研究中，以各种 Cu-Ni 成分为模型系统，通过采用计算机模拟分子动力学方法并将结果与相同成分的溶液燃烧合成材料的观察结果进行比较，研究双金属纳米颗粒的形成。研究结果揭示了成功合成具有高相均匀性的 12-18 nm 双金属 Cu-Ni 纳米颗粒，以及分子动力学模拟预测的相分离纳米颗粒。基于实验和计算数据的比较，提出了合成过程中相偏析的可能情景。它包括在初始溶液或凝胶形成阶段中相同类型的原子聚集，以及在燃烧/冷却阶段进一步发展偏析。研究得出的结论是，早期合成阶段，包括颗粒预形成，对多主元素合金的相均匀性有显著影响。这项研究有助于了解纳米材料的形成，为改进合金合成和增强高级应用中的功能提供见解。