Properties of the liquid-vapor interface of fcc metals calculated using the embedded atom method
- Materials Science Program, University of Wisconsin-Madison, Madison, Wisconsin (US)
- Department of Materials Science and Engineering, University of Illinois-Urbana-Champaign, Urbana, Illinois (US)
- Sandia National Laboratories, Livermore, California (US)
The Embedded Atom Method (EAM) is used to compute density, internal energy, and structure factor for bulk liquids of the fcc metals at several temperatures above and below the melting temperature. The calculated values are found to be in generally good agreement with experiment, although the volume expansion upon melting does differ by up to 50% from the expected result for some of the elements studied. The total energy of a liquid system with surfaces is calculated, and the results are compared with the bulk liquid results to determine the enthalpy and thickness of the liquid-vapor interface. Also, the surface tension is found for Cu near the melting temperature. The EAM values for surface enthalpy and surface tension are found to be smaller than experimental values, which is consistent with results for EAM calculations of the surface energy of crystalline solids.
- OSTI ID:
- 6197443
- Journal Information:
- Journal of Materials Research; (USA), Journal Name: Journal of Materials Research; (USA) Vol. 6:2; ISSN JMREE; ISSN 0884-2914
- Country of Publication:
- United States
- Language:
- English
Similar Records
Liquid/Vapor Surface Tension of Metals: Embedded Atom Method with Charge Gradient Corrections
Thermodynamic properties of fcc transition metals as calculated with the embedded-atom method
Related Subjects
360104* -- Metals & Alloys-- Physical Properties
COPPER
CRYSTAL LATTICES
CRYSTAL STRUCTURE
CUBIC LATTICES
DENSITY
ELEMENTS
FCC LATTICES
FLUIDS
GASES
INTERFACES
LIQUID METALS
LIQUIDS
MELTING
METALS
PHASE TRANSFORMATIONS
PHYSICAL PROPERTIES
STRUCTURE FACTORS
SURFACE PROPERTIES
SURFACE TENSION
TRANSITION ELEMENTS
VAPORS