4.8 Article

A universal signature in the melting of metallic nanoparticles

期刊

NANOSCALE
卷 13, 期 2, 页码 1172-1180

出版社

ROYAL SOC CHEMISTRY
DOI: 10.1039/d0nr06850k

关键词

-

资金

  1. King's College London through the NMS Faculty Studentship Scheme
  2. Towards an Understanding of Catalysis on Nanoalloys (TOUCAN) EPSRC Critical Mass Grant [EP/J010812/1, ER/M506357/1]
  3. EPSRC impact acceleration IAA [EP/R511559/1]
  4. King's College Undergraduate Research Fellowship (KURF-2019)
  5. Royal Society [RG 120207]
  6. EPSRC [EP/P020194/1, EP/T022213/1]
  7. EPSRC [EP/P020194/1, EP/J010812/1] Funding Source: UKRI

向作者/读者索取更多资源

Analyzing the distribution of atomic-pair distances can distinguish the melting transition of different late-transition metal nanoparticles; The second peak in the pair-distance distribution function disappears when nanoparticles melt, regardless of material, shape, size, and environment; Calculating the melting temperature using cross-entropy provides a straightforward approach with a quasi-first order transition at the phase-change temperature.
Predicting when phase changes occur in nanoparticles is fundamental for designing the next generation of devices suitable for catalysis, biomedicine, optics, chemical sensing and electronic circuits. The estimate of the temperature at which metallic nanoparticles become liquid is, however, a challenge and a standard definition is still missing. We discover a universal feature in the distribution of the atomic-pair distances that distinguishes the melting transition of monometallic nanoparticles. We analyse the solid-liquid change of several late-transition metals nanoparticles, i.e. Ni, Cu, Pd, Ag, Au and Pt, through classical molecular dynamics. We consider various initial shapes from 146 to 976 atoms, corresponding to the 1.5-4.1 nm size range, placing the nanoparticles in either a vacuum or embedded in a homogeneous environment, simulated by an implicit force-field. Regardless of the material, its initial shape, size and environment, the second peak in the pair-distance distribution function, expected at the bulk lattice distance, disappears when the nanoparticle melts. As the pair-distance distribution is a measurable quantity, the proposed criterion holds for both numerical and experimental investigations. For a more straightforward calculus of the melting temperature, we demonstrate that the cross-entropy between a reference solid pair-distance distribution function and the one of nanoparticles at increasing temperatures present a quasi-first order transition at the phase-change temperature.

作者

我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。

评论

主要评分

4.8
评分不足

次要评分

新颖性
-
重要性
-
科学严谨性
-
评价这篇论文

推荐

暂无数据
暂无数据