Embedded-atom type many-body models of elemental materials


  Eugeny Pechenik [1]  ,  Guy Makov [2,3]  ,  Itzhak Kelson [1]  
[1] Raymond and Beverley Sackler Faculty of Exact Sciences, School of Physics and Astronomy, Tel Aviv University, Tel Aviv 69978, Israel
[2] Department of Materials Engineering, Ben Gurion University of the Negev, Beer-Sheva 84105, Israel
[3] Department of Physics, NRCN, P.O. Box 9001, Beer-Sheva 84190, Israel

Large scale modeling of condensed phases of elemental materials using atomistic molecular dynamics is necessary for studying phase transformations, dynamical, and material properties. The challenge lies in developing realistic inter-atomic potentials. Embedded-atom type many-body models are a promising class of potentials to be explored. In particular, a many-body model for describing rare-gas solids is proposed. The model is used to calculate the pressure-dependent elastic constants, Cauchy discrepancies, and melting curves of Ne, Ar, Kr, and Xe. It is shown that a spherically symmetric many-body model cannot reproduce the high-pressure elastic properties of the system. The model successfully reproduces the experimentally observed negative Cauchy discrepancies and improves the agreement of the melting curves of rare-gas solids compared to pair-interacting calculations.