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

Atomistic computer simulations are often at the heart of modern attempts to predict and understand the physical properties of real materials, including the vast domain of metals and alloys. Historically, highly simplified empirical potentials have been used to provide the interatomic forces needed to perform such simulations, but true predictive power in these materials emanates from fundamental quantum mechanics. In metals and alloys especially, a viable path forward to the vastly larger length and time scales offered by empirical potentials, while retaining the predictive power of quantum mechanics, is to course-grain the underlying electronic structure of the material and systematically derive quantum-based interatomic potentials from first-principles. This book spans the entire process from foundation in fundamental theory, to the development of accurate quantum-based potentials for real materials, to the wide-spread application of the potentials to the atomistic simulation of structural, thermodynamic, defect and mechanical properties of metals and alloys.

1 - Introduction
2 - Fundamental Principles in Metals Physics
3 - Interatomic Potentials in Simple Metals
4 - Interatomic Potentials in Metals with Empty or Filled d Bands
5 - Interatomic Potentials in Transition Metals
6 - Structural Phase Stability and High-Pressure Phase Transitions
7 - Elastic Moduli and Phonons
8 - High-Temperature Properties, Melting and Phase Diagrams
9 - Defects and Mechanical Properties
10 - Alloys and Intermetallic Compounds
11 - Local Volume Effects on Defects and Free Surfaces
12 - Extension to f-Band Actinide Metals and p-Band Simple Metals
13 - Interatomic Potentials with Electron Temperature

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.