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[Offer PDF] Computational Thermodynamics : The Calphad Method (By Hans Lukas+February 2011 )

[Offer PDF] Computational Thermodynamics : The Calphad Method (By Hans Lukas+February 2011 )

[Offer PDF] Computational Thermodynamics
The Calphad Method

By Hans Lukas
Max-Planck Institute, Stuttgart

By Suzana G. Fries
SGF Scientific Consultancy
4.jpg
2011-10-2 09:11

By Bo Sundman
Royal Institute of Technology, Stockholm

Print Publication Year: 2007
Online Publication Date: February 2011

Online ISBN: 9780511804137
Hardback ISBN: 9780521868112


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Frontmatter:   Read PDF  pp. i-iv  
Contents:   Read PDF  pp. v-viii  
Preface:   Read PDF  pp. ix-x  
+ 1 - Introduction:   Read PDF  pp. 1-6  
1.1 Computational thermodynamics    Read PDF  1
1.2 The past and present, the Calphad technique    Read PDF  3
1.3 The future development of databases and software applications    Read PDF  4
1.4 The structure of the book    Read PDF  5
+ 2 - Basis:   Read PDF  pp. 7-46  
2.1 Thermodynamics    Read PDF  7
2.2 Crystallography    Read PDF  17
2.3 Equilibrium calculations    Read PDF  23
2.4 Optimization methods    Read PDF  42
2.5 Final remarks    Read PDF  45
+ 3 - First principles and thermodynamic properties:   Read PDF  pp. 47-57  
3.1 The density-functional theory (DFT) and its approximations    Read PDF  48
3.2 The DFT results at 0 K    Read PDF  50
3.3 Going to higher temperatures, adding the statistics    Read PDF  53
3.4 Final remarks    Read PDF  57
+ 4 - Experimental data used for optimization:   Read PDF  pp. 58-78  
4.1 Thermodynamic data    Read PDF  58
4.2 Binary phase-diagram data    Read PDF  68
4.3 Ternary phase-diagram data    Read PDF  72
4.4 Multicomponent and other types of experimental data    Read PDF  75
4.5 X-ray and neutron diffraction    Read PDF  76
4.6 Mössbauer spectroscopy and perturbed angular-correlation measurements    Read PDF  76
4.7 Final remarks    Read PDF  76
+ 5 - Models for the Gibbs energy:   Read PDF  pp. 79-160  
5.1 The general form of the Gibbs-energy model    Read PDF  80
5.2 Phases with fixed composition    Read PDF  81
5.3 Variables for composition dependence    Read PDF  87
5.4 Modeling particular physical phenomena    Read PDF  91
5.5 Models for the Gibbs energy of solutions    Read PDF  94
5.6 Models for the excess Gibbs energy    Read PDF  103
5.7 Modeling using additional constituents    Read PDF  114
5.8 Modeling using sublattices    Read PDF  122
5.9 Models for liquids    Read PDF  146
5.10 Chemical reactions and thermodynamic models    Read PDF  155
5.11 Final remarks    Read PDF  157
+ 6 - Assessment methodology:   Read PDF  pp. 161-202  
6.1 Starting the assessment    Read PDF  161
6.2 Modeling the Gibbs energy for each phase    Read PDF  167
6.3 Determining adjustable parameters    Read PDF  192
6.4 Decisions to be made during the assessment    Read PDF  195
6.5 Checking results of an optimization    Read PDF  198
6.6 Publishing an assessed system    Read PDF  200
6.7 How the experts do assessment    Read PDF  200
+ 7 - Optimization tools:   Read PDF  pp. 203-242  
7.1 Common features    Read PDF  203
7.2 How to use BINGSS    Read PDF  206
7.3 The PARROT module of Thermo-Calc    Read PDF  219
7.4 Final remarks    Read PDF  240
+ 8 - Creating thermodynamic databases:   Read PDF  pp. 243-263  
8.1 Unary data    Read PDF  244
8.2 Model compatibility    Read PDF  244
8.3 Experimental databases    Read PDF  245
8.4 Naming of phases    Read PDF  246
8.5 From assessments to databases    Read PDF  249
8.6 Database management and updating    Read PDF  252
8.7 Existing thermodynamic databases    Read PDF  253
8.8 Mobility databases    Read PDF  253
8.9 Nano-materials    Read PDF  254
8.10 Examples using databases    Read PDF  256
+ 9 - Case studies:   Read PDF  pp. 264-296  
9.1 A complete assessment of the Cu–Mg system    Read PDF  264
9.2 Checking metastable diagrams: the Ag–Al system    Read PDF  274
9.3 The Re–W σ phase refit using first-principles data    Read PDF  276
9.4 A complete binary system: Ca–Mg    Read PDF  279
9.5 Modeling the γ–γ′ phases: the Al–Ni system    Read PDF  285
9.6 Assessment of a ternary oxide system    Read PDF  287
9.7 Some notes on a ternary assessment, the Cr–Fe–Ni system    Read PDF  293
Appendix: websites:   Read PDF  pp. 297-298  
References:   Read PDF  pp. 299-306  
Index:   Read PDF  pp. 307-313
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