A molecular-dynamics study on carbon diffusion in face-centered cubic iron

Timmerscheidt, Tobias A.; Appen, Jörg von; Dronskowski, Richard

doi:10.1016/j.commatsci.2014.04.054

Cited by 17 publications

(11 citation statements)

References 24 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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“…Even though the melting phase diagrams for these models have not been calculated, they may be suitable for modelling melting properties of the bcc and fcc Fe-C alloy at low C concentrations. The relevant studies for the MEAM potential are by Timmerscheidt et al 27 on carbon diffusion in fcc iron, and characterisation of cementite and cementite-liquid inteface by Liyanage et al 28 , while the model proposed by Sak-Saracino and Urbassek has been used to study the α ↔ γ solid-solid transitions in bulk 29 and in nanowires 30 .…”

Section: Fe-c Model Potentialsmentioning

confidence: 99%

Characterization of melting properties of several Fe-C model potentials

Melnykov

Davidchack

2018

Computational Materials Science

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“…It has been widely used to simulate the diffusion behavior of solute atoms in matrix materials and the consequent degradation of mechanical properties [18][19][20][21]. Nevertheless, MD simulations of the liquid lithium corrosion process of stainless steels are still rare for lack of a precise potential describing the interaction between lithium and the alloying atoms.…”

Section: Introductionmentioning

confidence: 99%