First-principles calculations of the structural and thermodynamic properties of bcc, fcc and hcp solid solutions in the Al-TM (TM = Ti, Zr and Hf) systems: A comparison of cluster expansion and supercell methods

Acta Materialia

Volumn 56, Issue 13, 2008, Pages 3202-3221

  Ghosh, G ^a   van de Walle, A ^b   Asta, M ^c  

^a Northwestern University   (United States)

^b California Institute of Technology   (United States)

^c University of California   (United States)

Author keywords

Ab initio electron theory; Cluster expansion; Phase stability; Special quasirandom structure (SQS); Thermodynamics

Indexed keywords

ALUMINUM; ATOMIC PHYSICS; ATOMS; CERIUM; CHEMICAL MODIFICATION; COMPUTATIONAL METHODS; CRYSTALLIZATION; CUBIC BORON NITRIDE; MECHANICS; METALS; MIXING; MONTE CARLO METHODS; POLYVINYL ALCOHOLS; SOLID SOLUTIONS; SOLID STATE PHYSICS; SOLIDIFICATION; STORAGE ALLOCATION (COMPUTER); THERMODYNAMIC PROPERTIES; THERMODYNAMICS; ZIRCONIUM;

(PL) PROPERTIES; BODY-CENTERED-CUBIC (BCC); CLUSTER EXPANSION (CE); DILUTE CONCENTRATIONS; FACE-CENTERED CUBIC (FCC); FIRST-PRINCIPLES; FIRST-PRINCIPLES CALCULATIONS; GENERAL (CO); HEXAGONAL CLOSE PACKED (HCP) STRUCTURES; MONTE CARLO SIMULATION (MCS); QUASI-RANDOM; SUPER CELLS; SUPERCELLS;

STRUCTURAL PROPERTIES;

EID: 45849123164     PISSN: 13596454     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.actamat.2008.03.006     Document Type: Article

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