First-principles calculations and thermodynamic re-modeling of the Hf-W system

Calphad: Computer Coupling of Phase Diagrams and Thermochemistry

Volumn 38, Issue , 2012, Pages 92-99

  Lieser, Alyson C ^a   Zacherl, Chelsey L ^a   Saengdeejing, Arkapol ^a   Liu, Zi Kui ^a   Kecskes, Laszlo J ^b  

^a PENNSYLVANIA STATE UNIVERSITY   (United States)

^b U S ARMY RESEARCH LABORATORY   (United States)

Author keywords

Debye Gr neisen model; First principles calculations; Hafnium; Special quasirandom structures; Thermodynamic modeling; Tungsten alloys

Indexed keywords

BCC SOLID SOLUTION; CALCULATION OF PHASE DIAGRAM METHODS; CALPHAD; ENTHALPY OF MIXING; EXPERIMENTAL DATA; FINITE TEMPERATURES; FIRST-PRINCIPLES CALCULATION; LAVES-PHASE; SOLID SOLUBILITIES; SOLID SOLUTION PHASIS; SPECIAL QUASIRANDOM STRUCTURES; THERMODYNAMIC MODELING; TOTAL ENERGY CALCULATION; TWO-SUBLATTICE MODELS;

CRYSTAL STRUCTURE; ENTHALPY; HAFNIUM; MIXING; PHASE DIAGRAMS; SOLID SOLUTIONS; TUNGSTEN ALLOYS;

CALCULATIONS;

EID: 84862509484     PISSN: 03645916     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.calphad.2012.04.005     Document Type: Article

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