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E-raamat: Computational Thermodynamics of Materials

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(Pennsylvania State University), (Pennsylvania State University)
  • Formaat: EPUB+DRM
  • Ilmumisaeg: 30-Jun-2016
  • Kirjastus: Cambridge University Press
  • Keel: eng
  • ISBN-13: 9781316551875
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Computational Thermodynamics of MaterialsSuurem pilt
  • Formaat: EPUB+DRM
  • Ilmumisaeg: 30-Jun-2016
  • Kirjastus: Cambridge University Press
  • Keel: eng
  • ISBN-13: 9781316551875
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This unique and comprehensive introduction offers 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, integrating 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 collecting, analysis, modeling, and verification, with details on free energy, phase equilibrium, phase diagrams, chemical reactions, and electrochemistry. In thermodynamic modelling, 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.

Arvustused

'The book introduces basic thermodynamic concepts clearly and directs readers to appropriate references for advanced concepts and details of software implementation. The list of references is quite comprehensive. This book will serve as an excellent reference on computational thermodynamics, and the exercises provided at the end of each chapter make it valuable as a graduate level textbook.' Ram Devanathan, MRS Bulletin

Muu info

Integrates fundamental concepts with experimental data and practical applications, including worked examples and end-of-chapter problems.
1 Laws of thermodynamics
1(14)
1.1 First and second laws of thermodynamics
1(2)
1.2 Combined law of thermodynamics and equilibrium conditions
3(4)
1.3 Stability at equilibrium and property anomaly
7(4)
1.4 Gibbs--Duhem equation
11(4)
Exercises
12(3)
2 Gibbs energy function
15(37)
2.1 Phases with fixed compositions
18(7)
2.2 Phases with variable compositions: random solutions
25(11)
2.2.1 Random solutions
28(1)
2.2.2 Binary random solutions
29(4)
2.2.3 Ternary random solutions
33(3)
2.2.4 Multi-component random solutions
36(1)
2.3 Phases with variable compositions: solutions with ordering
36(7)
2.3.1 Solutions with short-range ordering
36(4)
2.3.2 Solutions with long-range ordering
40(3)
2.3.3 Solutions with both short-range and long-range ordering
43(1)
2.3.4 Solutions with charged species
43(1)
2.4 Polymer solutions and polymer blends
43(2)
2.5 Elastic, magnetic, and electric contributions to the free energy
45(7)
Exercises
48(4)
3 Phase equilibria in heterogeneous systems
52(42)
3.1 General condition for equilibrium
52(2)
3.2 Gibbs phase rule
54(1)
3.3 Potential phase diagrams
55(10)
3.3.1 Potential phase diagrams of one-component systems
56(4)
3.3.2 Potential phase diagrams of two-component systems
60(2)
3.3.3 Sectioning of potential phase diagrams
62(3)
3.4 Molar phase diagrams
65(29)
3.4.1 Tie-lines and lever rule
65(1)
3.4.2 Phase diagrams with both potential and molar quantities
66(7)
3.4.3 Phase diagrams with only molar quantities
73(2)
3.4.4 Projection and sectioning of phase diagrams with potential and molar quantities
75(6)
Exercises
81(13)
4 Experimental data for thermodynamic modeling
94(10)
4.1 Phase equilibrium data
94(4)
4.1.1 Equilibrated materials
94(2)
4.1.2 Diffusion couples/multiples
96(1)
4.1.3 Additional methods
97(1)
4.2 Thermodynamic data
98(6)
4.2.1 Solution calorimetry
98(1)
4.2.2 Combustion, direct reaction, and heat capacity calorimetry
99(1)
4.2.3 Vapor pressure method
99(1)
Exercises
100(4)
5 First-principles calculations and theory
104(46)
5.1 Nickel as the prototype
105(9)
5.1.1 Helmholtz energy and quasi-harmonic approximation
105(5)
5.1.2 Volume, entropy, enthalpy, thermal expansion, bulk modulus, and heat capacity
110(3)
5.1.3 Formation enthalpy of Ni3Al
113(1)
5.2 First-principles formulation of thermodynamics
114(6)
5.2.1 Helmholtz energy
114(1)
5.2.2 Mermin statistics for the thermal electronic contribution
115(1)
5.2.3 Vibrational contribution by phonon theory
116(1)
5.2.4 Debye--Gruneisen approximation to the vibrational contribution
117(2)
5.2.5 System with multiple microstates (MMS model)
119(1)
5.3 Quantum theory for the motion of electrons
120(7)
5.3.1 Schrodinger equation
120(1)
5.3.2 Born--Oppenheimer approximation
121(1)
5.3.3 Hartree--Fock approximation to solve the Schrodinger equation
122(2)
5.3.4 Density functional theory (DFT) and zero temperature Kohn--Sham equations
124(3)
5.4 Lattice dynamics
127(8)
5.4.1 Quantum theory for motion of atomic nuclei
127(1)
5.4.2 Normal coordinates, eigenenergies, and phonons
128(3)
5.4.3 Dynamical matrix and phonon mode
131(2)
5.4.4 Linear-response method versus supercell method
133(2)
5.5 First-principles approaches to disordered alloys
135(15)
5.5.1 Cluster expansions
136(1)
5.5.2 Special quasi-random structures
137(2)
5.5.3 Phonon calculations for SQSs
139(1)
Exercises
140(10)
6 CALPHAD modeling of thermodynamics
150(15)
6.1 Importance of lattice stability
151(5)
6.2 Modeling of pure elements
156(1)
6.3 Modeling of stoichiometric phases
157(1)
6.4 Modeling of random solution phases
158(2)
6.5 Modeling of solution phases with long-range ordering
160(4)
6.6 Modeling of magnetic and electric polarizations
164(1)
7 Applications to chemical reactions
165(17)
7.1 Internal process and differential and integrated driving forces
165(2)
7.2 Ellingham diagram and buffered systems
167(4)
7.3 Trends of entropies of reactions
171(1)
7.4 Maximum reaction rate and chemical transport reactions
172(10)
Exercises
176(6)
8 Applications to electrochemical systems
182(24)
8.1 Electrolyte reactions and electrochemical reactions
182(2)
8.2 Concentrations, activities, and reference states of electrolyte species
184(1)
8.3 Electrochemical cells and half-cell potentials
185(6)
8.3.1 Electrochemical cells
185(3)
8.3.2 Half-cell potentials
188(3)
8.4 Aqueous solution and Pourbaix diagram
191(5)
8.5 Application examples
196(10)
8.5.1 Metastability and passivation
196(2)
8.5.2 Galvanic protection
198(1)
8.5.3 Fuel cells
199(1)
8.5.4 Ion transport membranes
200(1)
8.5.5 Electrical batteries
200(3)
Exercises
203(3)
9 Critical phenomena, thermal expansion, and Materials Genome®
206(15)
9.1 MMS model applied to thermal expansion
206(2)
9.2 Application to cerium
208(7)
9.3 Application to Fe3Pt
215(4)
9.4 Concept of Materials Genome®
219(2)
Appendix A Yphon 221(10)
Appendix B SQS templates 231(13)
References 244(4)
Index 248
Dr Zi-Kui Liu is a professor of Materials Science and Engineering at Pennsylvania State University. He has been the Editor-in-Chief of the journal CALPHAD 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 Pennsylvania State University, the Chang Jiang Chair Professorship from the Chinese Ministry of Education, and the Lee Hsun Lecture Award from the Institute of Metal Research, Chinese Academy of Sciences. Dr Yi Wang is a Senior Research Associate of Materials Science and Engineering at Pennsylvania State University. He works on method development and computerized simulation of materials properties, using knowledge from a range of disciplines, including condensed matter theory, quantum chemistry, thermodynamics, elastic/plastic mechanics, molecular dynamics, and all first-principles calculation-related subjects.
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