John A Moriarty

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

• Gebundenes Buch

Produktbeschreibung

The book spans the entire QBIP process from foundation in fundamental theory, to development and machine-learning optimization of accurate potentials for real materials, to the application of the potentials to materials modeling and simulation of structural, thermodynamic, defect and mechanical properties of important metals and alloys.

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Produktdetails

• Verlag: Oxford University Press, USA
• Seitenzahl: 592
• Erscheinungstermin: 15. November 2023
• Englisch
• Abmessung: 236mm x 180mm x 48mm
• Gewicht: 1247g
• ISBN-13: 9780198822172
• ISBN-10: 0198822170
• Artikelnr.: 67865210

Autorenporträt

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.

Inhaltsangabe

* 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