Theory and Application of Quantum-Based Interatomic Potentials in Metals and Alloys

John A. Moriarty is a theoretical condensed-matter and materials physicist. He received his undergraduate training in Physics at the University of California, Berkeley, and received a Ph.D in Applied Physics at Stanford University. John joined Lawrence Livermore National Laboratory (LLNL) as a staff physicist in 1982. At LLNL, he was a Materials Program Leader from 1990 to 2007, the Leader of the Metals and Alloys Group from 1996 to 2006, and a Senior Scientist from 2006 until his retirement in 2014. John was elected as a fellow of the American Physical Society in 2005, and he was elected as a Distinguished Member of the Technical Staff at LLNL in 2013.

• 1: Introduction1.1 Why quantum-based interatomic potentials?1.2 Basic concepts and nomenclature1.3 Failure of pure pair potentials in metals1.4 Guiding principles in metals for quantum-based potentials2: Fundamental Principles in Metals Physics2.1 Born-Oppenheimer or adiabatic approximation2.2 Density functional theory2.3 Small-core approximation and the valence binding energy in metals2.4 Guidance from the DFT electronic structure: simple metals vs. d-band metals2.5 Weak pseudopotentials and perturbation theory for simple metals2.6 Localized d-states for the narrow d bands in transition-series2.7 Generalized pseudopotential theory for d-band metals3: Interatomic Potentials in Simple Metals3.1 Simple-metal cohesive-energy functional in DFT3.2 Self-consistent electron screening3.3 Evaluation of the energy-wavenumber characteristic and volume term3.4 First-principles pair potentials for simple metals3.5 Long-range Friedel oscillations and materials application3.6 Higher-order corrections4: Interatomic Potentials in Metals with Empty or Filled d Bands4.1 Inclusion of sp-d hybridization and d-state overlap in the GPT cohesive- energy functional4.2 Zero-order pseudoatoms and optimized d basis states4.3 Modified FDB-GPT treatment for the special case of the noble metals4.4 Alternate resonant model potential approach4.5 Trends in first principles pair potentials with atomic number and volume5: Interatomic Potentials in Transition Metals5.1 GPT multi-ion potentials for metals with partially-filled d bands5.2 Simplified MGPT potentials for robust atomistic simulations5.3 Bond-order potentials for transition metals5.4 Inclusion of magnetism in bond-order and MGPT potentials6: Structural Phase Stability and High-Pressure Phase Transitions6.1 Useful basic concepts and computational tools6.2 QBIP-predicted structures and structural energies of the elements6.3 High-pressure phase stability and pressure-induced phase transitions7: Elastic Moduli and Phonons7.1 Quasihamonic lattice dynamics for QBIP applications7.2 Calculated qusiharmonic phonon spectra for elemental metals7.3 Elastic moduli for QBIP applications7.4 Thermodynamic properties in the QHLD limit7.5 Temperature-induced solid-solid phase transitions8: High-Temperature Properties, Melting and Phase Diagrams8.1 Important QBIP computational tools at high temperature8.2 Equation of state and high-temperature thermodynamic properties8.3 Melting and the pressure-temperature phase diagram8.4 Rapid solidification and polymorphism in transition metals9: Defects and Mechanical Properties9.1 Point defect formation and migration energies9.2 Salient elastic and deformation properties of bcc transition metals9.3 Screw dislocation atomic structure and mobility in bcc transition metals9.4 Multiscale modeling of single-crystal plasticity in bcc transition metals9.5 Grain-boundary atomic structure in bcc transition metals9.6 Defect properties in fcc transition metals10: Alloys and Intermetallic Compounds10.1 General constraints with composition as an independent environmental variable10.2 Nontransition-metal binary alloys and compounds10.3 Transition-metal aluminides and their phase diagrams10.4 The special case of Ca-Mg10.5 BOP treatment of transition-metal aluminides: TiAl10.6 Treating pure transition-metal alloys with the MGPT11: Local Volume Effects on Defects and Free Surfaces11.1 Local-density representations of the GPT and their application11.2 First-principles forces and stresses: the aGPT12: Extension to f-Band Actinide Metals and p-Band Simple Metals12.1 Localized p and f basis states in the GPT12.2 MGPT representations of the early actinide metals U and Pu13: Interatomic Potentials with Electron Temperature13.1 Some perspective on the importance of in transition-metal melting13.2 Extending the first-principles GPT to finite electron temperature13.3 Temperature-dependent MGPT potentials and the simulation of melt for MoAppendix A1. Units, Conversion Factors and Useful Physical DataAppendix A2. Additional Elements of Generalized Pseudopotential TheoryGlossary of Acronyms and AbbreviationsBibliographySubject Index