Density of configurational states from first-principles calculations: The phase diagram of Al-Na surface alloys

ChemPhysChem

Volumn 6, Issue 9, 2005, Pages 1923-1928

  Borg, Mikael ^b,c   Stampfl, Catherine ^a,c   Mikkelsen, Anders ^b   Gustafson, Johan ^b   Lundgren, Edvin ^b   Scheffler, Matthias ^c   Andersen, Jesper N ^b  

^a UNIVERSITY OF SYDNEY   (Australia)

^b LUND UNIVERSITY   (Sweden)

^c FRITZ HABER INSTITUT DER MAX PLANCK GESELLSCHAFT   (Germany)

Author keywords

Alloys; Density functional calculations; Phase diagrams; Phase transitions; Surface chemistry

Indexed keywords

ALLOYING; ALUMINUM ALLOYS; BINARY ALLOYS; CALCULATIONS; ENTROPY; FREE ENERGY; HAMILTONIANS; LATTICE THEORY; PHASE DIAGRAMS; PHASE TRANSITIONS; SODIUM ALLOYS; SURFACE CHEMISTRY;

CONFIGURATIONAL ENTROPY; DENSITY OF STATE; ENERGY AND ENTROPIES; FIRST-PRINCIPLES CALCULATION; ORDER DISORDER PHASE TRANSITIONS; QUANTITATIVE LEVEL; STRUCTURAL PHASIS; THERMODYNAMIC QUANTITIES;

DENSITY FUNCTIONAL THEORY;

EID: 24944523612     PISSN: 14394235     EISSN: None     Source Type: Journal    
DOI: 10.1002/cphc.200400612     Document Type: Article

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