An embedded atom type many-body model for describing rare-gas solids is developed. Model parameters are obtained by fitting zero-temperature compression curves, bulk moduli, and C44 elastic constants to experimental and ab initio data. The model is then 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. The reported cusps on the melting curves of rare-gas solids have not been reproduced.
|Journal||Physical Review B - Condensed Matter and Materials Physics|
|State||Published - 27 Oct 2008|
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics