A Modified Embedded Atom Method (MEAM) Interatomic Potential for the Fe-C-H System
Sungkwang Mun (1), Nayeon Lee (1), Doyl Dickel (1, 2), Sara Adibi, (1), Bradley Huddleston (1), Raj Prabhu (3), and Krista Limmer (4) ((1), Center for Advanced Vehicular Systems (CAVS), Mississippi State University,, Mississippi State, MS 39762, USA (2) Mechanical Engineering
TL;DR
This paper introduces a modified embedded atom method (MEAM) interatomic potential for the Fe-C-H system, enabling large-scale simulations of carbon steel and hydrogen interactions based on density functional theory.
Contribution
The paper develops a new MEAM interatomic potential specifically for Fe-C-H, facilitating more accurate and scalable simulations of steel and hydrogen behavior.
Findings
Potential enables large-scale modular dynamics simulations.
Based on density functional theory for accuracy.
Applicable to carbon steel and hydrogen interactions.
Abstract
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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Taxonomy
TopicsNuclear Materials and Properties · Machine Learning in Materials Science · Fusion materials and technologies