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<p>The modified embedded atom method potential proposed by Jin (Appl Phys A 120:189, 2015) was applied to the molecular dynamics simulations of the premelting structural properties on the surfaces for the facet-centered cubic (FCC) metal Al. Firstly, the melting points were determined for the Al samples with low-index surfaces including Al(100), Al(110), and Al(111). Secondly, we simulated the structural properties on the surfaces as the temperature increased under the melting points. Present results demonstrated that with increasing temperature, disorder appears first at the (110) surface and then at the (100) surface, while the (111) surface remains ordered until approaching the corresponding melting point. The disorder degrees on the surface layers gradually decreased from the surface to the inside of the crystal lattice. As the atom density decreased on the surface, the premelting effect increased, being most pronounced on Al(110) sample with the lowest surface density. The determined properties are consistent with the other experimental and simulation results for several FCC and BCC metals in the previous researches.</p>

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MD simulations of premelting structural properties on Al surfaces using MEAM potential

  • 期刊论文

  • 发表日期：

    2025年3月3日

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  • In-Chol Ho,
  • Sin-Hyok Ho,
  • Gyu-Chol Kim,
  • Myong-Jin Hong,
  • Guk-Song Kim

摘要

The modified embedded atom method potential proposed by Jin (Appl Phys A 120:189, 2015) was applied to the molecular dynamics simulations of the premelting structural properties on the surfaces for the facet-centered cubic (FCC) metal Al. Firstly, the melting points were determined for the Al samples with low-index surfaces including Al(100), Al(110), and Al(111). Secondly, we simulated the structural properties on the surfaces as the temperature increased under the melting points. Present results demonstrated that with increasing temperature, disorder appears first at the (110) surface and then at the (100) surface, while the (111) surface remains ordered until approaching the corresponding melting point. The disorder degrees on the surface layers gradually decreased from the surface to the inside of the crystal lattice. As the atom density decreased on the surface, the premelting effect increased, being most pronounced on Al(110) sample with the lowest surface density. The determined properties are consistent with the other experimental and simulation results for several FCC and BCC metals in the previous researches.