Temperature effect on the local order of liquid Ni, Ag, and Pb: A molecular dynamics study

Efraín Urrutia-Bañuelos*, Alvaro Posada-Amarillas, Ignacio L. Garzón

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

13 Scopus citations


In this work we calculate structural properties as a function of temperature for liquid Ni, Ag, and Pb using constant-energy molecular dynamics. The metallic interaction is mimicked by a tight-binding n-body potential, based on the second-moment approximation of the density of states. The inherent structures of the liquid state are analyzed through a common-neighbor analysis to extract the microstructural order as a function of temperature. For each liquid metal, our simulations show that the icosahedral order has a significant presence, on the order of 65%, and that the crystalline order is about 25% in the range of temperatures studied here. The icosahedral order remains constant with temperature for the three liquid metals, but changes in the type of crystalline order occur for Ag and Pb at 1500 and 900 K, respectively.

Original languageEnglish
Article number144205
Pages (from-to)1442051-1442055
Number of pages5
JournalPhysical Review B
Issue number14
StatePublished - 1 Oct 2002


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