Structural, elastic and thermodynamic properties of iron carbide Fe 7 C 3 phases: An ab initio study

Chihi, T.; Bouhemadou, A.; Reffas, M.; Khenata, R.; Ghebouli, M.A.; Ghebouli, B.; Louail, L.

doi:10.1016/j.cjph.2016.12.014

Cited by 4 publications

(5 citation statements)

References 38 publications

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“…Figure 6 shows the bulk modulus for the O-Fe

alloy as a function of temperature, with the DFT result by T. Chihi et al [ 57 ] included alongside the comparison. The results were compared with DFT data rather than experimental due to the unavailability of robust experimental data for the structure.…”

Section: Resultsmentioning

confidence: 99%

“… Bulk moduli of O-Fe

at various temperatures (up to 1200 K) in comparison with the DFT results of T. Chihi et al [ 57 ]. …”

Section: Figurementioning

confidence: 91%

“…

Henriksson et al [ 56 ];

Chihi et al [ 57 ];

Fang et al [ 58 ];

Villars [ 59 ] as cited by Henriksson et al [ 56 ]. …”

Section: Figurementioning

confidence: 99%

“…

DFT result from Jiang et al [ 64 ];

Result from MEAM potential by Laalitha et al [ 35 ];

DFT result from Chihi et al [ 57 ]. …”

Section: Figurementioning

confidence: 99%

“…Elastic constants of other alloys (B2, B3, and L12) are included in the Supplementary Information's TableS1. DFT result from Jiang et al[64]; b Result from MEAM potential by Laalitha et al[35]; c DFT result from Chihi et al[57].…”

mentioning

confidence: 99%

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Development of the RF-MEAM Interatomic Potential for the Fe-C System to Study the Temperature-Dependent Elastic Properties

et al. 2023

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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-Fe7C3 (O-Fe7C3), and also calculated the phonon spectra in good agreement with the DFT-calculated ones for cementite and O-Fe7C3. 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-Fe7C3 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.

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“…Figure 6 shows the bulk modulus for the O-Fe

Section: Resultsmentioning

confidence: 99%

“… Bulk moduli of O-Fe

at various temperatures (up to 1200 K) in comparison with the DFT results of T. Chihi et al [ 57 ]. …”

Section: Figurementioning

confidence: 91%

“…

Henriksson et al [ 56 ];

Chihi et al [ 57 ];

Fang et al [ 58 ];