TY - JOUR
T1 - Thermodynamic modeling of the La-Te system aided by first-principles calculations
AU - Hu, Yong Jie
AU - Paz Soldan Palma, Jorge
AU - Wang, Yi
AU - Firdosy, Samad A.
AU - Star, Kurt E.
AU - Fleurial, Jean Pierre
AU - Ravi, Vilupanur A.
AU - Liu, Zi Kui
N1 - Publisher Copyright:
© 2018 Elsevier Ltd
PY - 2018/6
Y1 - 2018/6
N2 - A complete thermodynamic description of the La-Te binary system is developed by means of CALculation of PHAse Diagram (CALPHAD) method in combination with available experimental data in the literature and the present first-principles calculations based on density functional theory. The intermetallic phases with homogeneity ranges, La3-xTe4 and LaTe2-x, are modeled using a two-sublattice (La,Va)3(Te)4 model and a three-sublattice (La)1(Te)1(Te,Va)1 model based on their structure features, respectively. The intermetallic phases, LaTe and LaTe3, are treated as stoichiometric compounds. The thermodynamic properties of the intermetallic compounds and their corresponding end members at finite temperatures are predicted using first-principles quasi-harmonic approach. The associate solution model is used to describe the short-range ordering behavior of the liquid phase. The calculated phase diagram agrees well with the available phase equilibrium data in the literature.
AB - A complete thermodynamic description of the La-Te binary system is developed by means of CALculation of PHAse Diagram (CALPHAD) method in combination with available experimental data in the literature and the present first-principles calculations based on density functional theory. The intermetallic phases with homogeneity ranges, La3-xTe4 and LaTe2-x, are modeled using a two-sublattice (La,Va)3(Te)4 model and a three-sublattice (La)1(Te)1(Te,Va)1 model based on their structure features, respectively. The intermetallic phases, LaTe and LaTe3, are treated as stoichiometric compounds. The thermodynamic properties of the intermetallic compounds and their corresponding end members at finite temperatures are predicted using first-principles quasi-harmonic approach. The associate solution model is used to describe the short-range ordering behavior of the liquid phase. The calculated phase diagram agrees well with the available phase equilibrium data in the literature.
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U2 - 10.1016/j.calphad.2018.03.003
DO - 10.1016/j.calphad.2018.03.003
M3 - Article
AN - SCOPUS:85045704066
SN - 0364-5916
VL - 61
SP - 227
EP - 236
JO - Calphad: Computer Coupling of Phase Diagrams and Thermochemistry
JF - Calphad: Computer Coupling of Phase Diagrams and Thermochemistry
ER -