| ISBN13: | 9789814968942 |
| ISBN10: | 9814968943 |
| Binding: | Hardback |
| No. of pages: | 754 pages |
| Size: | 229x152 mm |
| Weight: | 1550 g |
| Language: | English |
| Illustrations: | 310 Illustrations, black & white; 120 Illustrations, color; 66 Tables, black & white |
| 698 |
Zentropy
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The zentropy theory provides a nested form for configurational entropy enabling multiscale modeling to account for disorder and fluctuations from the electronic scale based on quantum mechanics to the experimental scale based on statistical mechanics using free energies of individual configurations rather than their total energies.
This book compiles selected publications authored or co-authored by the editor to present a comprehensive understanding of following topics: (1) fundamentals of thermodynamics, Materials Genome?, and zentropy theory; (2) zentropy theory for prediction of positive and negative thermal expansions. It is noted that while entropy at one scale is well represented by standard statistical mechanics in terms of probability of individual configurations at that scale, the theory capable of counting total entropy of a system from different scales is lacking. The zentropy theory provides a nested form for configurational entropy enabling multiscale modeling to account for disorder and fluctuations from the electronic scale based on quantum mechanics to the experimental scale based on statistical mechanics using free energies of individual configurations rather than their total energies in standard statistical mechanics. The predictions from the zentropy theory demonstrate remarkable agreements with experimental observations for magnetic transitions and associated emergent behaviors of strongly correlated metals and oxides, including singularity and instability at critical points and positive and negative thermal expansions, without the need of additional truncated models and fitting model parameters beyond density function theory. This paves the way to provide the predicted phase equilibrium data for high throughput predictive CALPHAD modeling of complex material systems, and those individual configurations may thus be considered as the genomic building blocks of individual phases in the spirit of Materials Genome?.
Part I Fundamentals of Thermodynamics, Material Genome, and Zentropy Theory
1. Computational Thermodynamics and Its Applications
Zi-Kui Liu
2. Perspective on Materials Genome
Zi-Kui Liu
3. Theory of Cross Phenomena and Their Coefficients beyond Onsager Theorem
Zi-Kui Liu
4. Thermodynamics and Its Prediction and CALPHAD Modeling: Review, State of the Art, and Perspectives
Zi-Kui Liu
5. Thermodynamics of Constrained and Unconstrained Equilibrium Systems and Their Phase Rules
Zi-Kui Liu and John ?gren
6. On Two-Phase Coherent Equilibrium in Binary Alloys
Zi-Kui Liu and John ?gren
7. Multiscale Entropy and Its Implications to Critical Phenomena, Emergent Behaviors, and Information
Zi-Kui Liu, Bing Li, and Henry Lin
8. Maximizing the Number of Coexisting Phases Near Invariant Critical Points for Giant Electrocaloric and Electromechanical Responses in Ferroelectrics
Zi-Kui Liu, Xinyu Li, and Q. M. Zhang
9. Mitigating Grain Growth in Binary Nanocrystalline Alloys through Solute Selection Based on Thermodynamic Stability Maps
K. A. Darling, M. A. Tschopp, B. K. VanLeeuwen, M. A. Atwater, and Zi-Kui Liu
10. On the Transition from Local Equilibrium to Paraequilibrium during the Growth of Ferrite in Fe?Mn?C Austenite
Zi-Kui Liu and John ?gren
Part II?Zentropy Theory for Prediction of Positive and Negative Thermal Expansions
11. Zentropy Theory for Positive and Negative Thermal Expansion
Zi-Kui Liu, Yi Wang, and Shun-Li Shang
12. Thermodynamics of the Ce ??? Transition: Density-Functional Study
Y. Wang, L. G. Hector, Jr., H. Zhang, S. L. Shang, L. Q. Chen, and Zi-Kui Liu
13. A Thermodynamic Framework for a System with Itinerant-Electron Magnetism
Y. Wang, L. G. Hector Jr., H. Zhang, S. L. Shang, L. Q. Chen, and Zi-Kui Liu
14. Thermodynamic Fluctuations in Magnetic States: Fe3Pt as a Prototype
Y. Wang, S.L. Shang, H. Zhang, L.-Q. Chen, and Zi-Kui Liu
15. Thermodynamic Fluctuations between Magnetic States from First-Principles Phonon Calculations: The Case of bcc Fe
Shun-Li Shang, Yi Wang, and Zi-Kui Liu
16. Origin of Negative Thermal Expansion Phenomenon in Solids
Zi-Kui Liu, Yi Wang, and Shun-Li Shang
17. Thermal Expansion Anomaly Regulated by Entropy
Zi-Kui Liu, Yi Wang, and Shun-Li Shang
18. Nature of Ferroelectric-Paraelectric Phase Transition and Origin of Negative Thermal Expansion in PbTiO3
Huazhi Fang, Yi Wang, Shun-Li Shang, and Zi-Kui Liu
19. Fundamentals of Thermal Expansion and Thermal Contraction
Zi-Kui Liu, Shun-Li Shang, and Yi Wang
20. Density Functional Thermodynamic Description of Spin, Phonon and Displacement Degrees of Freedom in Antiferromagnetic-to-Paramagnetic Phase Transition in YNiO3
J. L. Du, O. I. Malyi, S.-L. Shang, Y. Wang, X.-G. Zhao, F. Liu, A. Zunger, and Zi-Kui Liu
