Interatomic potential development

Graeme J. Ackland; Giovanni Bonny

doi:10.1016/B978-0-12-803581-8.11687-X

Interatomic potential development

Graeme J. Ackland
, Giovanni Bonny

Research output › peer-review

Abstract

Nuclear materials are subject to irradiation, and their behavior is therefore not that of thermodynamic equilibrium. To describe the behavior which leads to radiation damage at a fundamental level one must follow the trajectories of the atoms. Since millions of atoms may be involved in a single event, this must be done by numerical simulation, either molecular dynamics or kinetic Monte Carlo. For either of these, a description of the energy is needed: this is the interatomic potential, which is described in this article.

Original language	English
Title of host publication	Comprehensive Nuclear Materials
Editors	Rudy J.M. Konings, Roger E. Stoller
Publisher	Elsevier B.V.
Chapter	1.17
Pages	544-572
Number of pages	29
Volume	1
Edition	2
ISBN (Print)	978-0-08-102866-7
DOIs	https://doi.org/10.1016/B978-0-12-803581-8.11687-X
State	Published - 2020

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10.1016/B978-0-12-803581-8.11687-XLicense: Unspecified

Cite this

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title = "Interatomic potential development",

abstract = "Nuclear materials are subject to irradiation, and their behavior is therefore not that of thermodynamic equilibrium. To describe the behavior which leads to radiation damage at a fundamental level one must follow the trajectories of the atoms. Since millions of atoms may be involved in a single event, this must be done by numerical simulation, either molecular dynamics or kinetic Monte Carlo. For either of these, a description of the energy is needed: this is the interatomic potential, which is described in this article.",

keywords = "Cascade, Interatomic potentials, Machine-learning potentials, Molecular dynamics, Radiation damage",

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N2 - Nuclear materials are subject to irradiation, and their behavior is therefore not that of thermodynamic equilibrium. To describe the behavior which leads to radiation damage at a fundamental level one must follow the trajectories of the atoms. Since millions of atoms may be involved in a single event, this must be done by numerical simulation, either molecular dynamics or kinetic Monte Carlo. For either of these, a description of the energy is needed: this is the interatomic potential, which is described in this article.

AB - Nuclear materials are subject to irradiation, and their behavior is therefore not that of thermodynamic equilibrium. To describe the behavior which leads to radiation damage at a fundamental level one must follow the trajectories of the atoms. Since millions of atoms may be involved in a single event, this must be done by numerical simulation, either molecular dynamics or kinetic Monte Carlo. For either of these, a description of the energy is needed: this is the interatomic potential, which is described in this article.

KW - Cascade

KW - Interatomic potentials

KW - Machine-learning potentials

KW - Molecular dynamics

KW - Radiation damage

U2 - 10.1016/B978-0-12-803581-8.11687-X

DO - 10.1016/B978-0-12-803581-8.11687-X

M3 - Chapter

SN - 978-0-08-102866-7

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SP - 544

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BT - Comprehensive Nuclear Materials

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PB - Elsevier B.V.

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