"Exact" surface free energies of iron surfaces using a modified embedded atom method potential and λ integration

Journal of Chemical Physics

Volumn 120, Issue 7, 2004, Pages 3425-3430

  Grochola, Gregory ^a   Russo, Salvy P ^a   Yarovsky, Irene ^a   Snook, Ian K ^a  

^a RMIT UNIVERSITY   (Australia)

Author keywords

[No Author keywords available]

Indexed keywords

BONDING; BOUNDARY CONDITIONS; COMPUTER SIMULATION; ERROR ANALYSIS; HAMILTONIANS; HIGH TEMPERATURE EFFECTS; INTEGRATION; INTERFACIAL ENERGY; IRON; LATTICE CONSTANTS; MELTING; MOLECULAR DYNAMICS; MONTE CARLO METHODS; MORPHOLOGY; SURFACE TENSION;

EMBEDDED ATOM METHOD (EAM); MODIFIED EMBEDDED ATOM METHOD (MEAM);

FREE ENERGY;

EID: 1642328336     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1637334     Document Type: Article

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15. Note, although we only deal with bulk to surface type transformations in this paper, the present methodology in not limited to this case. An interface to bulk transformation could also be performed using an intermediate step where the interface is first taken apart to form two surfaces, which are then in turn transformed to bulk. The total path: interface to surface to bulk would negate the need to find a direct reversible path from an interface to a bulk, which for complex interfaces would be a nontrivial task.
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