TY - JOUR
T1 - CALPHAD/first-principles re-modeling of the Co-Y binary system
AU - Golumbfskie, William
AU - Liu, Zi Kui
N1 - Funding Information:
This work is supported by the Exploratory and Foundational Program of the Applied Research Laboratory of the Pennsylvania State University. Thanks go to Dongwon Shin and Raymundo Arroyave of the Phases Research Group at the Pennsylvania State University for their input concerning first-principles calculations and thermodynamic modeling. The Materials Simulation Center (MSC) at The Pennsylvania State University is also acknowledged for providing computing facilities for first-principles calculations implemented in VASP. Thermodynamic calculations were performed using the ThermoCalc program licensed from The Foundation for Computational Thermodynamics (Stockholm, Sweden).
PY - 2006/1/5
Y1 - 2006/1/5
N2 - The thermodynamic properties and phase diagram of the Co-Y system have been analyzed by the CALPHAD technique using a computational optimization procedure via the ThermoCalc software package. Based on the experimental data, nine intermetallic phases were taken to be stoichiometric compounds and two phases, Co5Y and Co17Y2 were described with three-sublattice models. First-principles calculations were obtained for the enthalpy of formation of five stable Co-Y compounds and the calculated end members of the Co5Y phase. The model accounts for the magnetic contribution of Co7Y2, Co5Y and Co 17Y2. The thermochemical and equilibrium information in the CoY system has been accurately reproduced and is shown to be in agreement with all experimentally validated phase reactions.
AB - The thermodynamic properties and phase diagram of the Co-Y system have been analyzed by the CALPHAD technique using a computational optimization procedure via the ThermoCalc software package. Based on the experimental data, nine intermetallic phases were taken to be stoichiometric compounds and two phases, Co5Y and Co17Y2 were described with three-sublattice models. First-principles calculations were obtained for the enthalpy of formation of five stable Co-Y compounds and the calculated end members of the Co5Y phase. The model accounts for the magnetic contribution of Co7Y2, Co5Y and Co 17Y2. The thermochemical and equilibrium information in the CoY system has been accurately reproduced and is shown to be in agreement with all experimentally validated phase reactions.
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U2 - 10.1016/j.jallcom.2005.06.037
DO - 10.1016/j.jallcom.2005.06.037
M3 - Article
AN - SCOPUS:29244448012
SN - 0925-8388
VL - 407
SP - 193
EP - 200
JO - Journal of Alloys and Compounds
JF - Journal of Alloys and Compounds
IS - 1-2
ER -