Effect of voids and pressure on melting of nano-particulate and bulk aluminum

Puneesh Puri, Vigor Yang

研究成果: Article同行評審

16 引文 斯高帕斯(Scopus)

摘要

Molecular dynamics simulations are performed using isobaric-isoenthalpic (NPH) ensembles to study the effect of internal defects in the form of voids on the melting of bulk and nano-particulate aluminum in the size range of 2-9 nm. The main objectives are to determine the critical interfacial area required to overcome the free energy barrier for the thermodynamic phase transition, and to explore the underlying mechanisms for defect-nucleated melting. The inter-atomic interactions are captured using the Glue potential, which has been validated against the melting temperature and elastic constants for bulk aluminum. A combination of structural and thermodynamic parameters, such as the potential energy, Lindemann index, translational-order parameter, and radial-distribution functions, are employed to characterize the melting process. The study considers a variety of void shapes and sizes, and results are compared with perfect crystals. For nano aluminum particles smaller than 9 nm, the melting temperature is size dependent. The presence of voids does not impact the melting properties due to the dominancy of nucleation at the surface, unless the void size exceeds a critical value beyond which lattice collapse occurs. The critical void size depends on the particle dimension. The effect of pressure on the particulate melting is found to be insignificant in the range of 1-300 atm. The melting behavior of bulk aluminum is also examined as a benchmark. The critical interfacial area required for the solid-liquid phase transition is obtained as a function of the number of atoms considered in the simulation. Imperfections such as voids reduce the melting point. The ratio between the structural and thermodynamic melting points is 1.32. This value is comparable to the ratio of 1.23 for metals like copper.

原文English
頁(從 - 到)1117-1127
頁數11
期刊Journal of Nanoparticle Research
11
發行號5
DOIs
出版狀態Published - 2009 七月

All Science Journal Classification (ASJC) codes

  • 生物工程
  • 化學 (全部)
  • 原子與分子物理與光學
  • 建模與模擬
  • 材料科學(全部)
  • 凝聚態物理學

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