Zentropy (eBook, PDF)

Tools, Modelling, and Applications
Redaktion: Liu, Zi-Kui

• Format: PDF

Produktbeschreibung

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.

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Produktdetails

• Verlag: Taylor & Francis
• Seitenzahl: 854
• Erscheinungstermin: 23. August 2024
• Englisch
• ISBN-13: 9781040118566
• Artikelnr.: 70886590

Autorenporträt

Zi-Kui Liu is the Dorothy Pate Enright Professor in the Department of Materials Science and Engineering at the Pennsylvania State University, USA. He obtained his BS from Central South University, China, MS from the University of Science and Technology Beijing, China, and PhD from KTH Royal Institute of Technology, Sweden. He was a research associate at the University of Wisconsin-Madison and a senior research scientist at QuesTek Innovations LLC. He has been at the Pennsylvania State University since 1999, the editor-in-chief of CALPHAD journal since 2001, and the president of CALPHAD Inc. since 2013. Dr Liu coined the term "Materials Genome®" in 2002. He is a fellow of TMS and ASM International and has served as the president of ASM International and a member of the ASM International Board of Trustees and the TMS Board of Directors. He has graduated 32 PhD students and published over 650 papers.

Inhaltsangabe

Part I Density Functional Theory and CALPHAD Modeling 1. First-Principles Calculations and CALPHAD Modeling of Thermodynamics Zi-Kui Liu 2. Thermodynamics of the Cr-Ta-W System by Combining the Ab Initio and CALPHAD Methods Larry Kaufman
P. E. A. Turchi
Weiming Huang
and Zi-Kui Liu 3. Ab initio Lattice Stability in Comparison with CALPHAD Lattice Stability Y. Wang
S. Curtarolo
C. Jiang
R. Arroyave
T. Wang
G. Ceder
L.-Q. Chen
and Zi-Kui Liu 4. Thermodynamic Properties of Al
Ni
NiAl
and Ni3Al from First-Principles Calculations Y. Wang
Zi-Kui Liu
and L.-Q. Chen 5. First-Principles Study of Binary bcc Alloys Using Special Quasirandom Structures Chao Jiang
C. Wolverton
Jorge Sofo
Long-Qing Chen
and Zi-Kui Liu 6. An Integrated Framework for Multiscale Materials Simulation and Design Zi-Kui Liu
L.-Q. Chen
P. Raghavan
Q. Du
J. O. Sofo
S. A. Langer
and C. Wolverton 7. First-Principles Calculation of Self-Diffusion Coefficients M. Mantina
Y. Wang
R. Arroyave
L. Q. Chen
Zi-Kui Liu
and C. Wolverton 8. Ocean of Data: Integrating First-Principles Calculations and CALPHAD Modeling with Machine Learning Zi-Kui Liu 9. First-Principles Thermodynamic Theory of Seebeck Coefficients Yi Wang
Yong-Jie Hu
Brandon Bocklund
Shun-Li Shang
Bi-Cheng Zhou
Zi-Kui Liu
and Long-Qing Chen 10. An Alternative Approach to Predict Seebeck Coefficients: Application to La3-xTe4 Yi Wang
Xiaoyu Chong
Yong-Jie Hu
Shun-Li Shang
Fivos R. Drymiotis
Samad A. Firdosy
Kurt E. Star
Jean-Pierre Fleurial
Vilupanur A. Ravi
Long-Qing Chen
and Zi-Kui Liu 11. Quantifying the Degree of Disorder and Associated Phenomena in Materials through Zentropy: Illustrated with Invar Fe3Pt Shun-Li Shang
Yi Wang
and Zi-Kui Liu 12. Parameter-Free Prediction of Phase Transition in PbTiO3 through Combination of Quantum Mechanics and Statistical Mechanics Zi-Kui Liu
Shun-Li Shang
Jinglian Du
and Yi Wang 13. Genomic Materials Design: CALculation of PHAse Dynamics G. B. Olson and Zi-Kui Liu Part II Computational Tools 14. Efficient Stochastic Generation of Special Quasirandom Structures A. van de Walle
P. Tiwary
M. de Jong
D.L. Olmsted
M. Asta
A. Dick
D. Shin
Y. Wang
L.-Q. Chen
and Zi-Kui Liu 15. YPHON: A Package for Calculating Phonons of Polar Materials Yi Wang
Long-Qing Chen
and Zi-Kui Liu 16. pycalphad: CALPHAD-Based Computational Thermodynamics in Python Richard Otis and Zi-Kui Liu 17. ESPEI for Efficient Thermodynamic Database Development
Modification
and Uncertainty Quantification: Application to Cu-Mg Brandon Bocklund
Richard Otis
Aleksei Egorov
Abdulmonem Obaied
Irina Roslyakova
and Zi-Kui Liu 18. Quantified Uncertainty in Thermodynamic Modeling for Materials Design Noah H. Paulson
Brandon J. Bocklund
Richard A. Otis
Zi-Kui Liu
and Marius Stan 19. DFTTK: Density Functional Theory ToolKit for High-throughput Lattice Dynamics Calculations Yi Wang
Mingqing Liao
Brandon J. Bocklund
Peng Gao
Shun-Li Shang
Hojong Kim
Allison M. Beese
Long-Qing Chen
and Zi-Kui Liu 20. Extensible Structure-Informed Prediction of Formation Energy with Improved Accuracy and Usability Employing Neural Networks Adam M. Krajewski
Jonathan W. Siegel
Jinchao Xu
and Zi-Kui Liu 21. Predictive Crystal Plasticity Modeling of Single Crystal Nickel Based on First-Principles Calculations John D. Shimanek
Shipin Qin
Shun-Li Shang
Zi-Kui Liu
and Allison M. Beese 22. Density Functional Theory-Informed Dislocation Density Hardening within Crystal Plasticity: Application to Modeling Deformation of Ni Polycrystals Adnan Eghtesad
John D. Shimanek
Shun-Li Shang
Ricardo Lebensohn
Marko Knezevic
Zi-Kui Liu
and Allison M. Beese Part III Applications of Computational Thermodynamics 23. Application of the Le Chatelier Principle on Gas Reactions Zi-Kui Liu
John Ågren
and Mats Hillert 24. Morphology of Cementite Decomposition in an Fe-Cr-C Alloy Zi-Kui Liu and John Ågren 25. The Development of Phase-Based Property Data Using the CALPHAD Method and Infrastructure Needs Carelyn E. Campbell
Ursula R. Kattner
and Zi-Kui Liu 26. Developing Gradient Metal Alloys through Radial Deposition Additive Manufacturing Douglas C. Hofmann
Scott Roberts
Richard Otis
Joanna Kolodziejska
R. Peter Dillon
Jong-ook Suh
Andrew A. Shapiro
Zi-Kui Liu
and John-Paul Borgonia 27. The Penn State-Georgia Tech CCMD: Ushering in the ICME Era Zi-Kui Liu and David L. McDowell 28. Synthesis Science of SrRuO3 and CaRuO3 Epitaxial Films with High Residual Resistivity Ratios Hari P. Nair
Yang Liu
Jacob P. Ruf
Nathaniel J. Schreiber
Shun-Li Shang
David J. Baek
Berit H. Goodge
Lena F. Kourkoutis
Zi-Kui Liu
Kyle M. Shen
and Darrell G. Schlom 29. Suitability of Binary Oxides for Molecular-Beam Epitaxy Source Materials: A Comprehensive Thermodynamic Analysis Kate M. Adkison
Shun-Li Shang
Brandon J. Bocklund
Detlef Klimm
Darrell G. Schlom
and Zi-Kui Liu 30. Adsorption-Controlled Growth of Ga2O3 by Suboxide Molecular-Beam Epitaxy Patrick Vogt
Felix V. E. Hensling
Kathy Azizie
Celesta S. Chang
David Turner
Jisung Park
Jonathan P. McCandless
Hanjong Paik
Brandon J. Bocklund
Georg Hoffman
Oliver Bierwagen
Debdeep Jena
Huili G. Xing
Shin Mou
David A. Muller
Shun-Li Shang
Zi-Kui Liu
and Darrell G. Schlom