Solute-vacancy binding of the rare earths in magnesium from first principles

Acta Materialia

Volumn 60, Issue 13-14, 2012, Pages 5151-5159

  Saal, James E ^a   Wolverton, C ^a  

^a Northwestern University   (United States)

Author keywords

Ab initio electron theory; Density functional; Magnesium alloys; Rare earth; Vacancies

Indexed keywords

AB INITIO ELECTRON THEORY; DENSITY FUNCTIONAL THEORIES (DFT); DENSITY FUNCTIONALS; EXPERIMENTAL MEASUREMENTS; HEXAGONAL CLOSE-PACKED; KINETIC PROPERTIES; LATTICE-RELAXATION ENERGY; LINEAR CORRELATION; LOCAL LATTICE; LOCAL RELAXATION; MIXING ENERGIES; NEAREST-NEIGHBORS; NEW ALLOYS; RE ELEMENTS; STRENGTHENING MECHANISMS; STRENGTHENING MODEL; SUPER CELL; THERMODYNAMIC DATA;

BINDING ENERGY; CALCULATIONS; DENSITY FUNCTIONAL THEORY; LEAD; MAGNESIUM; MAGNESIUM ALLOYS; MECHANICAL PROPERTIES; RARE EARTH ELEMENTS; SODIUM; VACANCIES;

RARE EARTHS;

EID: 84864065479     PISSN: 13596454     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.actamat.2012.06.016     Document Type: Article

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