Document Type
Article
Publication Title
Materials
Department
Mechanical Engineering
ISSN
19961944
Volume
16
Issue
10
DOI
10.3390/ma16103779
First Page
1
Last Page
15
Publication Date
5-17-2023
Abstract
One of the major impediments to the computational investigation and design of complex alloys such as steel is the lack of effective and versatile interatomic potentials to perform large-scale calculations. In this study, we developed an RF-MEAM potential for the iron-carbon (Fe-C) system to predict the elastic properties at elevated temperatures. Several potentials were produced by fitting potential parameters to the various datasets containing forces, energies, and stress tensor data generated using density functional theory (DFT) calculations. The potentials were then evaluated using a two-step filter process. In the first step, the optimized RSME error function of the potential fitting code, MEAMfit, was used as the selection criterion. In the second step, molecular dynamics (MD) calculations were employed to calculate ground-state elastic properties of structures present in the training set of the data fitting process. The calculated single crystal and poly-crystalline elastic constants for various Fe-C structures were compared with the DFT and experimental results. The resulting best potential accurately predicted the ground state elastic properties of B1, cementite, and orthorhombic-Fe (Formula presented.) C (Formula presented.) (O-Fe (Formula presented.) C (Formula presented.)), and also calculated the phonon spectra in good agreement with the DFT-calculated ones for cementite and O-Fe (Formula presented.) C (Formula presented.). Furthermore, the potential was used to successfully predict the elastic properties of interstitial Fe-C alloys (FeC-0.2% and FeC-0.4%) and O-Fe (Formula presented.) C (Formula presented.) at elevated temperatures. The results were in good agreement with the published literature. The successful prediction of elevated temperature properties of structures not included in data fitting validated the potential’s ability to model elevated-temperature elastic properties.
Creative Commons License
This work is licensed under a Creative Commons Attribution 4.0 International License.
Recommended Citation
Risal, Sandesh; Singh, Navdeep; Duff, Andrew I.; Yao, Yan; Sun, Li; Risal, Samprash; and Zhu, Weihang, "Development of the RF-MEAM Interatomic Potential for the Fe-C System to Study the Temperature-Dependent Elastic Properties" (2023). Pacific Faculty Work. 183.
https://scholarlycommons.pacific.edu/all-faculty/183
