A hands-on 2007 introductory guide to CALPHAD, the reader can directly apply the methods in the book to their own research. Several case studies put the methods into a practical context. Suitable for advanced materials design and engineering courses and to those using thermodynamic data in their research or simulations. Preface ix Introduction 1(6) Computational thermodynamics 1(2) The past and present, the Calphad technique 3(1) The future development of databases and software applications 4(1) The structure of the book 5(2) Basis 7(40) Thermodynamics 7(10) Crystallography 17(6) Equilibrium calculations 23(19) Optimization methods 42(3) Final remarks 45(2) First principles and thermodynamic properties 47(11) The density-functional theory (DFT) and its approximations 48(2) The DFT results at O K 50(3) Going to higher temperatures, adding the statistics 53(4) Final remarks 57(1) Experimental data used for the optimization 58(21) Thermodynamic data 58(10) Binary phase-diagram data 68(4) Ternary phase-diagram data 72(3) Multicomponent and other types of experimental data 75(1) X-ray and neutron diffraction 76(1) Mossbauer spectroscopy and perturbed angular-correlation measurements 76(1) Final remarks 76(3) Models for the Gibbs energy 79(82) The general form of the Gibbs-energy model 80(1) Phases with fixed composition 81(6) Variables for composition dependence 87(4) Modeling particular physical phenomena 91(3) Models for the Gibbs energy of solutions 94(9) Models for the excess Gibbs energy 103(11) Modeling using additional constituents 114(8) Modeling using sublattices 122(24) Models for liquids 146(9) Chemical reactions and thermodynamic models 155(2) Final remarks 157(4) Assessment methodology 161(42) Starting the assessment 161(6) Modeling the Gibbs energy for each phase 167(25) Determining adjustable parameters 192(3) Decisions to be made during the assessment 195(3) Checking results of an optimization 198(2) Publishing an assessed system 200(1) How the experts do assessment 200(3) Optimization tools 203(40) Common features 203(3) How to use BINGSS 206(13) The PARROT module of Thermo-Calc 219(21) Final remarks 240(3) Creating thermodynamic databases 243(21) Unary data 244(1) Model compatibility 244(1) Experimental databases 245(1) Naming of phases 246(3) From assessments to databases 249(3) Database management and updating 252(1) Existing thermodynamic databases 253(1) Mobility databases 253(1) Nano-materials 254(2) Examples using databases 256(8) Case studies 264(33) A complete assessment of the Cu-Mg system 264(10) Checking metastable diagrams: the Ag-Al system 274(2) The Re-W ? phase refit using first-principles data 276(3) A complete binary system: Ca-Mg 279(6) Modeling the ?-?' phases: the Al-Ni system 285(2) Assessment of a ternary oxide system 287(6) Some notes on a ternary assessment, the Cr-Fe-Ni system 293(4) Appendix - websites 297(2) References 299(8) Index 307