The large surface area to volume ratio of metallic glass on the nanoscale imparts unique properties that are active areas of research in material science. We performed extensive calculations to investigate the structural properties, vibrational properties and low-temperature heat capacity of the Cu₅₀Zr₅₀ metallic glass nanoparticles. The low-frequency vibrational density of states was lower in the core region of the nanoparticles than that of the bulk metallic glass. Furthermore, the potential energy of the core region was lower than that of the bulk metallic glass, which confirms that the stability of the core region of the nanoparticles was different from the bulk. The fast dynamics of the surface atoms and curvature effects enhanced the stability of the core region. The fraction of Cu-centered icosahedral clusters increased in the core region of the nanoparticles and it was the structural origin of the enhanced stability. The low-temperature heat capacity of the metallic glass depended on the nanoparticle size and there was an obvious boson peak in nanoparticles with a radius of 54.9 Å. Our investigations are helpful for understanding the structural and vibrational properties of metallic glass nanoparticles.

纳米级金属玻璃的大表面积与体积比赋予了材料科学研究活跃领域的独特特性。_{我们进行了广泛的计算以研究 Cu 50} Zr ₅₀金属玻璃纳米粒子的结构特性、振动特性和低温热容量。纳米粒子核心区域的低频振动态密度低于纳米粒子的大块金属玻璃。此外，核心区域的势能低于块体金属玻璃的势能，这证实了纳米粒子核心区域的稳定性与块体不同。表面原子的快速动力学和曲率效应增强了核心区域的稳定性。在纳米粒子的核心区域，以铜为中心的二十面体簇的比例增加，这是增强稳定性的结构起源。金属玻璃的低温热容量取决于纳米颗粒的大小，纳米颗粒中有一个明显的玻色子峰，半径为54.9 Å。我们的研究有助于理解金属玻璃纳米粒子的结构和振动特性。