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An atomistic simulation of structural evolution and melting characteristics of Pt nanocrystal during continuous heating

Sun Shi-Gang Wen Yu-Hua Zhang Yang Zhu Zi-Zhong

An atomistic simulation of structural evolution and melting characteristics of Pt nanocrystal during continuous heating

Sun Shi-Gang, Wen Yu-Hua, Zhang Yang, Zhu Zi-Zhong
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  • Abstract views:  3473
  • PDF Downloads:  931
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Publishing process
  • Received Date:  07 September 2008
  • Accepted Date:  06 October 2008
  • Published Online:  05 February 2009

An atomistic simulation of structural evolution and melting characteristics of Pt nanocrystal during continuous heating

  • 1. (1)厦门大学化学系,固体表面物理化学国家重点实验室,厦门 361005; (2)厦门大学物理系,理论物理与天体物理研究所,厦门 361005

Abstract: Using molecular dynamics method with many-body potentials, we have studied the thermal stability and melting mechanism of platinum nanocrystal of truncated octahedron enclosed by {111} and {100} surfaces, and investigated its microstructure and shape by statistical radius and Lindemann index. The results show that the nanocrystal first shows shape changes at 1500 K, then transforms to a spherical one at 1700 K. The surface first shows the premelting behavior at 1500 K, and the melt completely into liquid state. The melting process starts from the surface into the interior at this temperature, resulting in the complete melting of the nanocrystal at 1730 K. The surface premelting is advantageous to shape transformation of octahedron-truncated nanocrystal.

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