Characterization of melting properties of several Fe-C model potentials

Melnykov, Mykhailo; Davidchack, Ruslan L.

doi:10.1016/j.commatsci.2017.12.052

Cited by 9 publications

(2 citation statements)

References 37 publications

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“…For Fe─C systems, there are also numerous potentials including pair potentials by Johnson et al and Evteev et al, EAM potentials by Ruda et al, Becquart et al, Tapasa et al, Restrepo et al, Veiga et al, Lau et al, and Hepburn and Ackland, MEAM potentials by Lee et al, and Liyanage et al, BOP potentials by Henriksson et al, and Nguyen et al, and hybrid potential by Sak‐Saracino and Urbassek . These potentials have been used to study C diffusion in α‐Fe, γ‐Fe, and Fe 3 C, C‐defect interactions in α‐Fe, C Cottrell atmospheres in α‐iron, C ordering in α‐Fe, C effects on irradiated defects in α‐Fe, elastic moduli of α'‐Fe 1−x C x alloys, melting properties of Fe─C alloys, and properties of carbides . For H─C systems, there is only one widely used BOP potential by Brenner .…”

Section: Previously Explored Potentialsmentioning

confidence: 99%

Review and construction of interatomic potentials for molecular dynamics studies of hydrogen embrittlement in Fe─C based steels

et al. 2020

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Reducing hydrogen embrittlement in the low‐cost Fe─C based steels have the potential to significantly impact the development of hydrogen energy technologies. Molecular dynamics studies of hydrogen interactions with Fe─C steels provide fundamental information about the behavior of hydrogen at microstructural length scales, although such studies have not been performed due to the lack of an Fe─C─H ternary interatomic potential. In this work, the literature on interatomic potentials related to the Fe─C─H systems are reviewed with the aim of constructing an Fe─C─H potential from the published binary potentials. We found that Fe─C, Fe─H, and C─H bond order potentials exist and can be combined to construct an Fe─C─H ternary potential. Therefore, we constructed two such Fe─C─H potentials and demonstrate that these ternary potentials can reasonably capture hydrogen effects on deformation characteristics and deformation mechanisms for a variety of microstructural variations of the Fe─C steels, including martensite that results from γ to α phase transformation, and pearlite that results from the eutectic formation of the Fe3C cementite compound.

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Section: Previously Explored Potentialsmentioning

confidence: 99%

Review and construction of interatomic potentials for molecular dynamics studies of hydrogen embrittlement in Fe─C based steels

et al. 2020

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“…Iron-based alloys are generally accompanied with carbides, which are of great interest since the extensive application of steel in industry [1]. With long time development, carbonization is still an indispensable way for the surface treatment and strengthening of iron so far.…”

Section: Introductionmentioning

confidence: 99%

Initial Stage Carbonization of γ-Fe(100) Surface in C2H2 under High Temperature: A Molecular Dynamic Simulation

Sun

Wang

et al. 2021

Materials

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In the present work, initial stage carbonization of γ-Fe(100) surface in C2H2 from 1000 K to 1600 K has been investigated by a molecular dynamic (MD) simulation, based on which the atomic mechanism of initial stage carbonization was provided. The absorption of C and H atoms during the carbonization process under different temperatures was analyzed. The related distributions of C and H atoms in carbonized layer were provided. The results manifested that higher temperature enhanced the inward diffusion of C and H, meanwhile caused the desorption of H atom. Furthermore, the effect of preset polycrystal γ-Fe on the carbonization process has been discussed, indicating a promoting role to the absorption and inner diffusion of C and H atom. The results of this study may support the optimal design of high-performance steel to some extent.

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On the Melting of Defective FCC Interstitial Alloy γ-FeC under Pressure up to 100 GPa

Hoc

Viet²,

Trong

2019

Journal of Elec Materi

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Characterization of melting properties of several Fe-C model potentials

Abstract: We use the coexisting phases approach to calculate melting phase diagrams of several Fe-C interaction potentials, such as Embedded Atom Method (EAM) potential of Lau et al.

Cited by 9 publications

References 37 publications

Review and construction of interatomic potentials for molecular dynamics studies of hydrogen embrittlement in Fe─C based steels

Review and construction of interatomic potentials for molecular dynamics studies of hydrogen embrittlement in Fe─C based steels

Initial Stage Carbonization of γ-Fe(100) Surface in C2H2 under High Temperature: A Molecular Dynamic Simulation

On the Melting of Defective FCC Interstitial Alloy γ-FeC under Pressure up to 100 GPa

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