图书简介

1 Introduction; 1.1 Why quantum-based interatomic potentials?; 1.2 Basic concepts and nomenclature; 1.3 Failure of pure pair potentials in metals; 1.4 Guiding principles in metals for quantum-based potentials; 2 Fundamental Principles in Metals Physics; 2.1 Born-Oppenheimer or adiabatic approximation; 2.2 Density functional theory; 2.3 Small-core approximation and the valence binding energy in metals; 2.4 Guidance from the DFT electronic structure: simple metals vs. d-band metals; 2.5 Weak pseudopotentials and perturbation theory for simple metals; 2.6 Localized d-states for the narrow d bands in transition-series; 2.7 Generalized pseudopotential theory for d-band metals; 3 Interatomic Potentials in Simple Metals; 3.1 Simple-metal cohesive-energy functional in DFT; 3.2 Self-consistent electron screening; 3.3 Evaluation of the energy-wavenumber characteristic and volume term; 3.4 First-principles pair potentials for simple metals; 3.5 Long-range Friedel oscillations and materials application; 3.6 Higher-order corrections; 4 Interatomic Potentials in Metals with Empty or Filled d Bands; 4.1 Inclusion of sp-d hybridization and d-state overlap in the GPT cohesive- energy functional; 4.2 Zero-order pseudoatoms and optimized d basis states; 4.3 Modified FDB-GPT treatment for the special case of the noble metals; 4.4 Alternate resonant model potential approach; 4.5 Trends in first principles pair potentials with atomic number and volume; 5 Interatomic Potentials in Transition Metals; 5.1 GPT multi-ion potentials for metals with partially-filled d bands; 5.2 Simplified MGPT potentials for robust atomistic simulations; 5.3 Bond-order potentials for transition metals; 5.4 Inclusion of magnetism in bond-order and MGPT potentials; 6 Structural Phase Stability and High-Pressure Phase Transitions; 6.1 Useful basic concepts and computational tools; 6.2 QBIP-predicted structures and structural energies of the elements; 6.3 High-pressure phase stability and pressure-induced phase transitions; 7 Elastic Moduli and Phonons; 7.1 Quasihamonic lattice dynamics for QBIP applications; 7.2 Calculated qusiharmonic phonon spectra for elemental metals; 7.3 Elastic moduli for QBIP applications; 7.4 Thermodynamic properties in the QHLD limit; 7.5 Temperature-induced solid-solid phase transitions; 8 High-Temperature Properties, Melting and Phase Diagrams; 8.1 Important QBIP computational tools at high temperature; 8.2 Equation of state and high-temperature thermodynamic properties; 8.3 Melting and the pressure-temperature phase diagram; 8.4 Rapid solidification and polymorphism in transition metals; 9 Defects and Mechanical Properties; 9.1 Point defect formation and migration energies; 9.2 Salient elastic and deformation properties of bcc transition metals; 9.3 Screw dislocation atomic structure and mobility in bcc transition metals; 9.4 Multiscale modeling of single-crystal plasticity in bcc transition metals; 9.5 Grain-boundary atomic structure in bcc transition metals; 9.6 Defect properties in fcc transition metals; 10 Alloys and Intermetallic Compounds; 10.1 General constraints with composition as an independent environmental variable; 10.2 Nontransition-metal binary alloys and compounds; 10.3 Transition-metal aluminides and their phase diagrams; 10.4 The special case of Ca-Mg; 10.5 BOP treatment of transition-metal aluminides: TiAl; 10.6 Treating pure transition-metal alloys with the MGPT; 11 Local Volume Effects on Defects and Free Surfaces; 11.1 Local-density representations of the GPT and their application; 11.2 First-principles forces and stresses: the aGPT; 12 Extension to f-Band Actinide Metals and p-Band Simple Metals; 12.1 Localized p and f basis states in the GPT; 12.2 MGPT representations of the early actinide metals U and Pu; 13 Interatomic Potentials with Electron Temperature; 13.1 Some perspective on the importance of in transition-metal melting; 13.2 Extending the first-principles GPT to finite electron temperature; 13.3 Temperature-dependent MGPT potentials and the simulation of melt for Mo; Appendix A1. Units, Conversion Factors and Useful Physical Data; Appendix A2. Additional Elements of Generalized Pseudopotential Theory; Glossary of Acronyms and Abbreviations; Bibliography; Subject Index

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