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

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Dr John A. Moriarty (Visiting Scientist (retired) and Distinguished Member of the Technical Staff at Lawrence Livermore National Laboratory)

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

Dr John A. Moriarty (Visiting Scientist (retired) and Distinguished Member of the Technical Staff at Lawrence Livermore National Laboratory)

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English

Oxford University Press
15 August 2023

States of matter; Metals technology & metallurgy; Materials science

Series: Oxford Series on Materials Modelling

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.

By: Dr John A. Moriarty (Visiting Scientist (retired) and Distinguished Member of the Technical Staff at Lawrence Livermore National Laboratory)
Imprint: Oxford University Press
Country of Publication: United Kingdom
Edition: 1
Volume: 8
Dimensions: Height: 252mm, Width: 175mm, Spine: 32mm
Weight: 1g
ISBN: 9780198822172
ISBN 10: 0198822170
Series: Oxford Series on Materials Modelling
Pages: 592
Publication Date: 15 August 2023
Audience: Professional and scholarly , Undergraduate
Format: Hardback
Publisher's Status: Active

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.