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Interatomic Potential in the Nonequilibrium Warm Dense Matter Regime.

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We measured lattice disassembly in gold nanofoils, finding single-crystal behavior at high laser energy densities. At lower energies, melting initiated at grain boundaries, consistent with nanocrystal behavior.

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Area of Science:

  • Materials Science
  • Condensed Matter Physics
  • Laser-Matter Interactions

Background:

  • Understanding material behavior under extreme conditions is crucial for developing advanced technologies.
  • Polycrystalline materials exhibit unique properties influenced by grain boundaries, especially during rapid heating events.
  • Femtosecond laser interactions provide a unique probe for studying nonequilibrium states of matter.

Purpose of the Study:

  • To measure lattice disassembly times in femtosecond-laser-heated polycrystalline gold (Au) nanofoils.
  • To compare experimental results with molecular dynamics (MD) simulations using an optimized embedded-atom-method (EAM) potential.
  • To investigate the transition from single-crystal-like to nanocrystal-like melting behavior as a function of absorbed energy density.

Main Methods:

  • Experimental measurement of lattice disassembly times using femtosecond laser heating of Au nanofoils.
  • Molecular dynamics simulations employing a highly optimized EAM interatomic potential.
  • Analysis of experimental and simulation data to identify melting mechanisms and regimes.

Main Results:

  • Experimental and simulation results showed excellent agreement for absorbed energy densities between 0.9–4.3 MJ/kg.
  • This agreement indicates homogeneous, single-crystal-like melting behavior in the nonequilibrium warm dense matter regime.
  • At energy densities below 0.9 MJ/kg, experimental data aligned with nanocrystal behavior, with melting initiating at grain boundaries.

Conclusions:

  • The study validates the use of the optimized EAM potential for simulating nonequilibrium warm dense matter.
  • It demonstrates that polycrystalline gold nanofoils can exhibit single-crystal-like melting under specific high-energy laser conditions.
  • The findings highlight the critical role of grain boundaries in initiating melting at lower energy densities in nanocrystalline materials.