TY - JOUR
T1 - First-principles aided thermodynamic modeling of the Nb-Re system
AU - Liu, Xuan L.
AU - Hargather, Chelsey Z.
AU - Liu, Zi Kui
N1 - Funding Information:
This work is financially supported by the Office of Naval Research (ONR) with the Contract number N0014-07-1-0638 managed by David Shifler. Computing clusters LION and Cyberstar are provided by the Materials Simulation Center and the Research Computing and Cyberinfrastructure Group at the Pennsylvania State University. We thank Dr. Cuiping Guo and Dr. Shunli Shang and at the Pennsylvania State University Phases Research Lab for their expertise on CALPHAD modeling.
PY - 2013
Y1 - 2013
N2 - A thermodynamic description of the Nb-Re binary system is developed by means of the CALPHAD method using present first-principles calculations based on density functional theory and experimental data in the literature. In addition to terminal solution phases, there are two intermetallic phases in the system, sigma (σ) and chi (χ), all modeled with sublattice models. Special quasirandom structures (SQS) are employed to mimic the random mixing of the bcc, hcp, and fcc solid solution phases. It is found that the enthalpy of mixing predicted from first-principles calculations is positive for the hcp and fcc solid solution phases, while negative for the bcc solid solution phase. Finite temperature thermodynamic properties of end-members and dilute mixing in each sublattice of the complex σ and χ phases are predicted from first-principles calculations and the Debye-Grüneisen model. The calculated phase diagram agrees well with selected experimental phase equilibrium data in the literature.
AB - A thermodynamic description of the Nb-Re binary system is developed by means of the CALPHAD method using present first-principles calculations based on density functional theory and experimental data in the literature. In addition to terminal solution phases, there are two intermetallic phases in the system, sigma (σ) and chi (χ), all modeled with sublattice models. Special quasirandom structures (SQS) are employed to mimic the random mixing of the bcc, hcp, and fcc solid solution phases. It is found that the enthalpy of mixing predicted from first-principles calculations is positive for the hcp and fcc solid solution phases, while negative for the bcc solid solution phase. Finite temperature thermodynamic properties of end-members and dilute mixing in each sublattice of the complex σ and χ phases are predicted from first-principles calculations and the Debye-Grüneisen model. The calculated phase diagram agrees well with selected experimental phase equilibrium data in the literature.
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U2 - 10.1016/j.calphad.2013.02.006
DO - 10.1016/j.calphad.2013.02.006
M3 - Article
AN - SCOPUS:84876260084
SN - 0364-5916
VL - 41
SP - 119
EP - 127
JO - Calphad: Computer Coupling of Phase Diagrams and Thermochemistry
JF - Calphad: Computer Coupling of Phase Diagrams and Thermochemistry
ER -