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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_Fm (3) over barm), Na2Se (cF12_Fm (3) over barm), NaSe (hP8_P6(3)/mmc), and NaSe2 (tI48_I (4) over bar 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.
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METALS
ISSN: 2075-4701
Year: 2022
Issue: 8
Volume: 12
2 . 9
JCR@2022
2 . 6 0 0
JCR@2023
ESI Discipline: MATERIALS SCIENCE;
ESI HC Threshold:91
JCR Journal Grade:2
CAS Journal Grade:3
Cited Count:
WoS CC Cited Count: 1
SCOPUS Cited Count: 1
ESI Highly Cited Papers on the List: 0 Unfold All
WanFang Cited Count:
Chinese Cited Count:
30 Days PV: 2
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