Critical Evaluation and Thermodynamic Modeling of the Li-Se and Na-Se Binary Systems Using Combined CALPHAD and First-Principles Calculations Method
Jie Ma,
Chen Ji,
Jian Wang,
Dong Han,
Zhou Cui,
Baisheng Sa,
Senlin Cui
Affiliations
Jie Ma
School of Materials and Chemical Engineering, Anhui Jianzhu University, Hefei 230601, China
Chen Ji
College of Mechanical Engineering, Yangzhou University, Yangzhou 225127, China
Jian Wang
College of Mechanical Engineering, Yangzhou University, Yangzhou 225127, China
Dong Han
College of Mechanical Engineering, Yangzhou University, Yangzhou 225127, China
Zhou Cui
Multiscale Computational Materials Facility, Key Laboratory of Eco-materials Advanced Technology, College of Materials Science and Engineering, Fuzhou University, Fuzhou 350100, China
Baisheng Sa
Multiscale Computational Materials Facility, Key Laboratory of Eco-materials Advanced Technology, College of Materials Science and Engineering, Fuzhou University, Fuzhou 350100, China
Senlin Cui
School of Civil Aviation, Northwestern Polytechnical University, Xi’an 710078, China
This work presents a complete review of the literature on and a critical evaluation and thermodynamic optimization of the Li-Se and Na-Se binary systems. The modified quasi-chemical model in the pair approximation (MQMPA) was employed to describe the liquid solution exhibiting a high degree of short-range ordering behavior of atoms. The thermodynamic properties of the compounds Li2Se (cF12_Fm3¯m), Na2Se (cF12_Fm3¯m), NaSe (hP8_P63/mmc), and NaSe2 (tI48_I4¯2d) were also calculated by using first-principles density functional theory (DFT) calculations to assist the thermodynamic description of these two binary systems. All the available and reliable experimental data are reproduced within experimental error limits. Moreover, the phase equilibria of these two systems at low total pressure were analyzed by using the developed thermodynamic model.
