A Modified Embedded Atom Method (MEAM) Interatomic Potential for the Fe-C-H System

A Modified Embedded Atom Method (MEAM) Interatomic Potential for the Fe-C-H System

We develop an Fe-C-H interatomic potential based on the modified embedded-atom method (MEAM) formalism based on density functional theory to enable large-scale modular dynamics simulations of carbon steel and hydrogen.

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Veröffentlicht in:arXiv.org 2022-07
Hauptverfasser: Sungkwang Mun, Lee, Nayeon, Dickel, Doyl, Adibi, Sara, Huddleston, Bradley, Prabhu, Raj, Limmer, Krista
Format: Artikel
Sprache:eng
Schlagworte:
Carbon steels
Density functional theory
Embedded atom method
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Zusammenfassung:We develop an Fe-C-H interatomic potential based on the modified embedded-atom method (MEAM) formalism based on density functional theory to enable large-scale modular dynamics simulations of carbon steel and hydrogen.
ISSN:2331-8422