Critical Evaluation and Thermodynamic Modeling of the Li-Se and Na-Se Binary Systems Using Combined CALPHAD and First-Principles Calculations Method - Details

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Abstract：

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　(Formula　presented.),　Na2Se　(Formula　presented.),　NaSe　(Formula　presented.)　and　NaSe2 　(Formula　presented.)　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.　©　2022　by　the　authors.

Keyword：

CALPHAD DFT Li-Se system Na-Se system phase equilibria

Community：

[ 1 ] [Ma, J.]School of Materials and Chemical Engineering, Anhui Jianzhu University, Hefei, 230601, China
[ 2 ] [Ji, C.]College of Mechanical Engineering, Yangzhou University, Yangzhou, 225127, China
[ 3 ] [Wang, J.]College of Mechanical Engineering, Yangzhou University, Yangzhou, 225127, China
[ 4 ] [Wang, J.]Department of Materials Science and Engineering, Seoul National University, Seoul, 151742, South Korea
[ 5 ] [Han, D.]College of Mechanical Engineering, Yangzhou University, Yangzhou, 225127, China
[ 6 ] [Cui, Z.]Multiscale Computational Materials Facility, Key Laboratory of Eco-materials Advanced Technology, College of Materials Science and Engineering, Fuzhou University, Fuzhou, 350100, China
[ 7 ] [Sa, B.]Multiscale Computational Materials Facility, Key Laboratory of Eco-materials Advanced Technology, College of Materials Science and Engineering, Fuzhou University, Fuzhou, 350100, China
[ 8 ] [Cui, S.]School of Civil Aviation, Northwestern Polytechnical University, Xi’an, 710078, China

Reprint 's Address：

[Wang, J.]College of Mechanical Engineering, China;;[Cui, S.]School of Civil Aviation, China

Email：

Jian.wang@polymtl.ca |
pkbedu@nwpu.edu.cn

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Related Keywords：

Critical Evaluation and Thermodynamic Modeling of the Li-Se and Na-Se Binary Systems Using Combined CALPHAD and First-Principles Calculations Method
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Source ：

Metals

ISSN： 2075-4701

Year： 2022

Issue： 8

Volume： 12

2 . 9

JCR@2022

2 . 6 0 0

JCR@2023

ESI HC Threshold：91

JCR Journal Grade：2

CAS Journal Grade：3

Cited Count：

WoS CC Cited Count： 0

SCOPUS Cited Count： 1

ESI Highly Cited Papers on the List： 0 Unfold All

WanFang Cited Count：

Chinese Cited Count：

30 Days PV： 0

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