Theory And Application Of Quantum Based Interatomic Potentials In Metals And Alloys
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Theory and Application of Quantum-Based Interatomic Potentials in Metals and Alloys
Author: John A. Moriarty
language: en
Publisher: Oxford University Press
Release Date: 2023-08-17
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.
Theory and Application of Quantum-Based Interatomic Potentials in Metals and Alloys
Author: John A. Moriarty
language: en
Publisher: Oxford University Press
Release Date: 2023
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.
Metastable Alloys: Preparation and Properties
This volume contains most of the papers presented at symposium D, one of the four symposia that formed the 1988 Strasbourg Spring Conference. The three day programme consisted of nine oral sessions; a poster session and a plenary talk giving an overview of current topics in hard magnetic materials. Scientists involved in basic as well as applied research concentrated their discussions on the fundamental processes relevant for the formation of metastable alloys such as amorphous alloys (metallic glasses), microcrystalline, quasicrystalline and nanocrystalline alloys and their applications. These materials are proving to be of considerable interest to research workers because of their possible application in the electronics industry, e.g. as diffusion barriers in devices or as data storage media.