Liquid/Vapor Surface Tension of Metals: Embedded Atom Method with Charge Gradient Corrections
Molecular dynamics simulations for three embedded atom method (EAM) function sets are used to determine the liquid/vapor surface tension {gamma} for Al, Ni, Cu, Ag, and Au. The three EAM models differ in both the functional forms employed and the fitting procedure used. All the EAM potentials underestimate {gamma} but one of the models performs consistently better than the others. We show that including a correction to the local charge density associated with gradients in the density together with exploiting the invariance of the EAM potentials to appropriate transformations in the charge density can lead to improved values for {gamma} , as well as for solid free surface energies, within existing EAM function sets.
- Sponsoring Organization:
- (US)
- OSTI ID:
- 40205703
- Journal Information:
- Physical Review Letters, Vol. 86, Issue 10; Other Information: DOI: 10.1103/PhysRevLett.86.2066; Othernumber: PRLTAO000086000010002066000001; 052108PRL; PBD: 5 Mar 2001; ISSN 0031-9007
- Publisher:
- The American Physical Society
- Country of Publication:
- United States
- Language:
- English
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