Description of the hydrogen-metal interaction by a morse potential function

Olander, D.R.

doi:10.1016/s0022-3697(71)80097-5

Cited by 19 publications

(2 citation statements)

References 23 publications

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“…For the Fe-H pair-potential, the three force constants of the potential function are determined from three experimental values of the hydrogen-iron system: the heat of the solution, the heat of the adsorption and the activation energy for bulk migration. Relaxation of the iron lattice surrounding the dissolved hydrogen and reconstruction of the surface iron atoms next to the adsorbed hydrogen are considered in the parameter derivation [26]. H-H interactions were neglected.…”

Section: Pair Potential Functionsmentioning

confidence: 99%

“…Markworth and his colleagues pioneered the study of the effect of hydrogen on crack growth in iron by MD with the pair potentials [20][21][22][23], i.e. the Johnson Fe-Fe potential [25] and Olander Fe-H potential [26]. They designed a simple two-dimensional (2D) model of a (100) plane with 150 iron atoms and one hydrogen atom at the crack tip inside the single crystal for the simulation.…”

Section: Introductionmentioning

confidence: 99%

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Hydrogen embrittlement of a single crystal of iron on a nanometre scale at a crack tip by molecular dynamics

Hu¹,

Fukuyama²,

Yokogawa³

et al. 1999

Modelling Simul. Mater. Sci. Eng.

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A molecular dynamics simulation was conducted on hydrogen embrittlement at a crack tip of a single crystal of α-iron composed of {100} planes under uniaxial tensile load along the 100 direction on a nanometre scale at 293 K. The modified Morse pair-potential function of Fe-Fe and the Morse potential function of Fe-H were used to calculate the interatomic action force. A threedimensional model with 2618 iron atoms and from one to 260 hydrogen atoms segregated at the notched area was designed for the simulation. The general conclusion on hydrogen embrittlement of a single crystal of α-iron could be described qualitatively as the processes of cavity nucleation, cavity linkage and, finally, fracture. Cavity nucleation occurs on the (100) plane in the notched area of the specimen with more than three hydrogen atoms at the early stage of the deformation and does not depend on the hydrogen content. The cavities are linked to each other and fracture occurs on the plane with progressing deformation. The deformation step of cavity linkage and fracture decrease logarithmically with increasing hydrogen content, while neither the cavity nor the fracture occur, even at the maximum total deformation of 50%, due to blunting of the crack tip in the specimen without hydrogen.

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Section: Pair Potential Functionsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Hydrogen embrittlement of a single crystal of iron on a nanometre scale at a crack tip by molecular dynamics

Hu¹,

Fukuyama²,

Yokogawa³

et al. 1999

Modelling Simul. Mater. Sci. Eng.

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Modellvorstellungen zum Wasserstofftransport aus Eisen unter Berücksichtigung der Wechselwirkungen von Gasen mit Metalloberflächen

König

Lange

1975

Archiv für das Eisenhüttenwesen

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Übersicht über die Temperaturabhängigkeit des Wasserstoffdiffusionskoeffizienten in Eisen und Stahl zwischen Raumtemperatur und 300 °C und über Theorien zur Deutung der Abweichungen. Hinweise auf den hemmenden Einfluß der Phasengrenzreaktionen. Erörterung der Wechselwirkungen von Gasen mit Metalloberflächen und des besonderen Einflusses von Sauerstoff. Entwicklung von Modellvorstellungen über die Effusion des Wasserstoffs aus Eisen. Schlußfolgerungen für saubere und verunreinigte Probenoberflächen und Hinweise zur Beseitigung der hemmenden Auswirkungen der Phasengrenzreaktionen. Ableitung von Versuchsvorschriften für die Messung „wahrer‟ Diffusionskoeffizienten des Wasserstoffs.

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Influence of Hydrogen on the Direction of Crack Propagation in Iron Using Computer Simulation

Mullins

1983

Electronic Structure and Properties of Hydrogen in Metals

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Description of the hydrogen-metal interaction by a morse potential function

Cited by 19 publications

References 23 publications

Hydrogen embrittlement of a single crystal of iron on a nanometre scale at a crack tip by molecular dynamics

Hydrogen embrittlement of a single crystal of iron on a nanometre scale at a crack tip by molecular dynamics

Modellvorstellungen zum Wasserstofftransport aus Eisen unter Berücksichtigung der Wechselwirkungen von Gasen mit Metalloberflächen

Influence of Hydrogen on the Direction of Crack Propagation in Iron Using Computer Simulation

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