Computational thermodynamics of materials:
Saved in:
| Main Authors: | , |
|---|---|
| Format: | Book |
| Language: | English |
| Published: |
Cambridge
Cambridge University Press
2016
|
| Subjects: | |
| Online Access: | Inhaltsverzeichnis Klappentext |
| Item Description: | Includes bibliographical references and index |
| Physical Description: | vii, 251 Seiten Diagramme |
| ISBN: | 9780521198967 |
Staff View
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Record in the Search Index
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| adam_text | Contents
1 Laws of thermodynamics 1
1.1 First and second laws of thermodynamics 1
1.2 Combined law of thermodynamics and equilibrium conditions 3
1.3 Stability at equilibrium and property anomaly 7
1.4 Gibbs-Duhem equation 11
Exercises 12
2 Gibbs energy function 15
2.1 Phases with fixed compositions 18
2.2 Phases with variable compositions: random solutions 25
2.2.1 Random solutions 28
2.2.2 Binary random solutions 29
2.2.3 Ternary random solutions 33
2.2.4 Multi-component random solutions 36
2.3 Phases with variable compositions: solutions with ordering 36
2.3.1 Solutions with short-range ordering 36
2.3.2 Solutions with long-range ordering 40
2.3.3 Solutions with both short-range and long-range ordering 43
2.3.4 Solutions with charged species 43
2.4 Polymer solutions and polymer blends 43
2.5 Elastic, magnetic, and electric contributions to the free energy 45
Exercises 48
3 Phase equilibria in heterogeneous systems 52
3.1 General condition for equilibrium 52
3.2 Gibbs phase rule 54
3.3 Potential phase diagrams 55
3.3.1 Potential phase diagrams of one-component systems 56
3.3.2 Potential phase diagrams of two-component systems 60
3.3.3 Sectioning of potential phase diagrams 62
3.4 Molar phase diagrams 65
3.4.1 Tie-lines and lever rule 65
3.4.2 Phase diagrams with both potential and molar quantities 66
v
73
75
81
94
94
94
96
97
98
98
99
99
100
104
105
105
110
113
114
114
115
116
117
119
120
120
121
122
124
127
127
128
131
133
135
136
137
139
140
Contents
3.4.3 Phase diagrams with only molar quantities
3.4.4 Projection and sectioning of phase diagrams with potential and
molar quantities
Exercises
Experimental data for thermodynamic modeling
4.1 Phase equilibrium data
4.1.1 Equilibrated materials
4.1.2 Diffusion couples/multiples
4.1.3 Additional methods
4.2 Thermodynamic data
4.2.1 Solution calorimetry
4.2.2 Combustion, direct reaction, and heat capacity calorimetry
4.2.3 Vapor pressure method
Exercises
First-principles calculations and theory
5.1 Nickel as the prototype
5.1.1 Helmholtz energy and quasi-harmonic approximation
5.1.2 Volume, entropy, enthalpy, thermal expansion, bulk modulus,
and heat capacity
5.1.3 Formation enthalpy of Ni3Al
5.2 First-principles formulation of thermodynamics
5.2.1 Helmholtz energy
5.2.2 Mermin statistics for the thermal electronic contribution
5.2.3 Vibrational contribution by phonon theory
5.2.4 Debye-Griineisen approximation to the vibrational contribution
5.2.5 System with multiple microstates (MMS model)
5.3 Quantum theory for the motion of electrons
5.3.1 Schrödinger equation
5.3.2 Bom-Oppenheimer approximation
5.3.3 Hartree-Fock approximation to solve the Schrödinger equation
5.3.4 Density functional theory (DFT) and zero temperature Kohn-Sham
equations
5.4 Lattice dynamics
5.4.1 Quantum theory for motion of atomic nuclei
5.4.2 Normal coordinates, eigenenergies, and phonons
5.4.3 Dynamical matrix and phonon mode
5.4.4 Linear-response method versus supercell method
5.5 First-principles approaches to disordered alloys
5.5.1 Cluster expansions
5.5.2 Special quasi-random structures
5.5.3 Phonon calculations for SQSs
Exercises
Contents
vii
© CALPHAD modeling of thermodynamics 150
6.1 Importance of lattice stability 151
6.2 Modeling of pure elements 156
6.3 Modeling of stoichiometric phases 157
6.4 Modeling of random solution phases 158
6.5 Modeling of solution phases with long-range ordering 160
6.6 Modeling of magnetic and electric polarizations 164
7 Applications to chemical reactions 165
7.1 Internal process and differential and integrated driving forces 165
7.2 Ellingham diagram and buffered systems 167
7.3 Trends of entropies of reactions 171
7.4 Maximum reaction rate and chemical transport reactions 172
Exercises 176
8 Applications to electrochemical systems 182
8.1 Electrolyte reactions and electrochemical reactions 182
8.2 Concentrations, activities, and reference states of electrolyte species 184
8.3 Electrochemical cells and half-cell potentials 185
8.3.1 Electrochemical cells 185
8.3.2 Half-cell potentials 188
8.4 Aqueous solution and Pourbaix diagram 191
8.5 Application examples 196
8.5.1 Metastability and passivation 196
8.5.2 Galvanic protection 198
8.5.3 Fuel cells 199
8.5.4 Ion transport membranes 200
8.5.5 Electrical batteries 200
Exercises 203
9 Critical phenomena, thermal expansion, and Materials Genome® 206
9.1 MMS model applied to thermal expansion 206
9.2 Application to cerium 208
9.3 Application to Fe3Pt 215
9.4 Concept of Materials Genome® 219
Appendix A: YPHON 221
Appendix B: SQS templates 231
References 244
Index 248
J. a j y.
A unique and comprehensive introduction,
offering an unrivalled and in-depth
understanding of the computational-based
thermodynamic approach and how it can
be used to guide the design of materials
for robust performances. This valuable
resource integrates basic fundamental
concepts with experimental techniques and
practical industrial applications, to provide
readers with a thorough grounding in the
subject. Topics covered range from the
underlying thermodynamic principles to the
theory and methodology of thermodynamic
data collection, analysis, modeling, and
verification, with details on free energy,
phase equilibrium, phase diagrams,
chemical reactions, and electrochemistry. In
thermodynamic modeling, the authors focus
on the CALPHAD method and first-principles
calculations. They also provide guidance for
use of YPHON. a mixed-space phonon code,
developed by the authors for polar materials,
based on the supercell approach. Including
worked examples, case studies, and end-
of-chapter problems, this is an essential
resource for students, researchers, and
practitioners in materials science.
Dr. Zi-Kui Liu is a professor at the
department of Materials Science and
Engineering at The Pennsylvania
State University. He has been the
Editor-in-Chief of CALPHAD journal
since 2001 and the President of
CALPHAD. Inc. since 2013. Dr Liu is
a Fellow and a member of the Board
of Trustees of ASM International, and
was a member of the TMS Board of
Directors. His awards include the
ASM J. Willard Gibbs Phase Equilibria
Award, the TMS Brimacombe Medalist
Award, the ACers Spriggs Phase
Equilibria Award, the Wilson Award
for Excellence in Research from The
Pennsylvania State University, the
Chang Jiang Chair Professorship of
the Chinese Ministry of Education, and
the Lee Hsun Lecture Award of the
Institute of Metal Research, Chinese
Academy of Sciences.
Dr. Yi Wang is a senior research
associate of Materials Science and
Engineering at The Pennsylvania
State University. He has been
working on method development and
computerized simulation of material
properties, using a range of disciplines
including condensed matter theory,
quantum chemistry, thermodynamics,
high-temperature and high-pressure,
elastic/plastic mechanics, molecular
dynamics, and all first-principles
calculation related subjects.
ISBN 978-0-521-19896-7
|
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| discipline | Physik Informatik |
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| isbn | 9780521198967 |
| language | English |
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| spelling | Liu, Zi-Kui Verfasser (DE-588)1111059381 aut Computational thermodynamics of materials Zi-Kui Liu, The Pennsylvania State University, Yi Wang, The Pennsylvania State University Cambridge Cambridge University Press 2016 vii, 251 Seiten Diagramme txt rdacontent n rdamedia nc rdacarrier Includes bibliographical references and index Mathematisches Modell Materials Thermal properties Thermodynamics Heat Transmission Mathematical models Werkstoff (DE-588)4065579-9 gnd rswk-swf Thermodynamik (DE-588)4059827-5 gnd rswk-swf Festkörper (DE-588)4016918-2 gnd rswk-swf Computerphysik (DE-588)4273564-6 gnd rswk-swf Werkstoff (DE-588)4065579-9 s Thermodynamik (DE-588)4059827-5 s Computerphysik (DE-588)4273564-6 s DE-604 Festkörper (DE-588)4016918-2 s Wang, Yi Verfasser (DE-588)1107558859 aut Digitalisierung UB Bayreuth - ADAM Catalogue Enrichment application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=028766877&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis Digitalisierung UB Bayreuth - ADAM Catalogue Enrichment application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=028766877&sequence=000002&line_number=0002&func_code=DB_RECORDS&service_type=MEDIA Klappentext |
| spellingShingle | Liu, Zi-Kui Wang, Yi Computational thermodynamics of materials Mathematisches Modell Materials Thermal properties Thermodynamics Heat Transmission Mathematical models Werkstoff (DE-588)4065579-9 gnd Thermodynamik (DE-588)4059827-5 gnd Festkörper (DE-588)4016918-2 gnd Computerphysik (DE-588)4273564-6 gnd |
| subject_GND | (DE-588)4065579-9 (DE-588)4059827-5 (DE-588)4016918-2 (DE-588)4273564-6 |
| title | Computational thermodynamics of materials |
| title_auth | Computational thermodynamics of materials |
| title_exact_search | Computational thermodynamics of materials |
| title_full | Computational thermodynamics of materials Zi-Kui Liu, The Pennsylvania State University, Yi Wang, The Pennsylvania State University |
| title_fullStr | Computational thermodynamics of materials Zi-Kui Liu, The Pennsylvania State University, Yi Wang, The Pennsylvania State University |
| title_full_unstemmed | Computational thermodynamics of materials Zi-Kui Liu, The Pennsylvania State University, Yi Wang, The Pennsylvania State University |
| title_short | Computational thermodynamics of materials |
| title_sort | computational thermodynamics of materials |
| topic | Mathematisches Modell Materials Thermal properties Thermodynamics Heat Transmission Mathematical models Werkstoff (DE-588)4065579-9 gnd Thermodynamik (DE-588)4059827-5 gnd Festkörper (DE-588)4016918-2 gnd Computerphysik (DE-588)4273564-6 gnd |
| topic_facet | Mathematisches Modell Materials Thermal properties Thermodynamics Heat Transmission Mathematical models Werkstoff Thermodynamik Festkörper Computerphysik |
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