TY - JOUR
T1 - Review and perspective on polyhedron model for estimating thermodynamic properties of oxides
AU - Moosavi-Khoonsari, Elmira
AU - Arias-Hernandez, Jesus Alejandro
AU - Kwon, Sun Yong
N1 - Publisher Copyright:
© 2023 The Authors. Journal of the American Ceramic Society published by Wiley Periodicals LLC on behalf of American Ceramic Society.
PY - 2024/3
Y1 - 2024/3
N2 - Knowledge of thermodynamics and phase equilibria of oxidic materials is crucial for advancement in the field of ceramics and glass. With the development of computational thermodynamics, predicting phase diagrams and chemical reactions of multicomponent systems has become possible. However, there are still plenty of oxides, the thermodynamic properties of which have not been identified due to the challenges in conducting experiments. Therefore, a key to the advancement in thermodynamic modeling would be to develop a universal model that can be used to estimate the thermodynamic properties of oxides with reliable extrapolation capacity. Atomistic (or molecular) scale models are still insufficient in predicting the thermodynamic properties of oxides at any scale. Alternatively, among group contribution–based methods, the polyhedron model has presented its potential in the estimation of the thermodynamic properties of ionic crystals. However, this model still demands improvements that increase the model's accuracy and extrapolation capacity. In this paper, the background and the state-of-the-art of polyhedron model will be presented together with its strengths and shortcomings. Subsequently, it will be briefly discussed how the field of artificial intelligence could be exploited to devise the next generation of the polyhedron model, the modified polyhedron model.
AB - Knowledge of thermodynamics and phase equilibria of oxidic materials is crucial for advancement in the field of ceramics and glass. With the development of computational thermodynamics, predicting phase diagrams and chemical reactions of multicomponent systems has become possible. However, there are still plenty of oxides, the thermodynamic properties of which have not been identified due to the challenges in conducting experiments. Therefore, a key to the advancement in thermodynamic modeling would be to develop a universal model that can be used to estimate the thermodynamic properties of oxides with reliable extrapolation capacity. Atomistic (or molecular) scale models are still insufficient in predicting the thermodynamic properties of oxides at any scale. Alternatively, among group contribution–based methods, the polyhedron model has presented its potential in the estimation of the thermodynamic properties of ionic crystals. However, this model still demands improvements that increase the model's accuracy and extrapolation capacity. In this paper, the background and the state-of-the-art of polyhedron model will be presented together with its strengths and shortcomings. Subsequently, it will be briefly discussed how the field of artificial intelligence could be exploited to devise the next generation of the polyhedron model, the modified polyhedron model.
KW - oxides
KW - phase equilibria
KW - thermodynamics
UR - http://www.scopus.com/inward/record.url?scp=85165897663&partnerID=8YFLogxK
U2 - 10.1111/jace.19343
DO - 10.1111/jace.19343
M3 - Article
AN - SCOPUS:85165897663
SN - 0002-7820
VL - 107
SP - 1636
EP - 1647
JO - Journal of the American Ceramic Society
JF - Journal of the American Ceramic Society
IS - 3
ER -