Journal ArticleDOI
Atomic mechanism and prediction of hydrogen embrittlement in iron
Jun Song,William A. Curtin +1 more
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TLDR
Parameter-free predictions of embrittlement thresholds in Fe-based steels over a range of H concentrations, mechanical loading rates and H diffusion rates are found to be in excellent agreement with experiments.Abstract:
Hydrogen embrittlement in metals has posed a serious obstacle to designing strong and reliable structural materials for many decades, and predictive physical mechanisms still do not exist. Here, a new H embrittlement mechanism operating at the atomic scale in α-iron is demonstrated. Direct molecular dynamics simulations reveal a ductile-to-brittle transition caused by the suppression of dislocation emission at the crack tip due to aggregation of H, which then permits brittle-cleavage failure followed by slow crack growth. The atomistic embrittlement mechanism is then connected to material states and loading conditions through a kinetic model for H delivery to the crack-tip region. Parameter-free predictions of embrittlement thresholds in Fe-based steels over a range of H concentrations, mechanical loading rates and H diffusion rates are found to be in excellent agreement with experiments. This work provides a mechanistic, predictive framework for interpreting experiments, designing structural components and guiding the design of embrittlement-resistant materials.read more
Citations
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Fast parallel algorithms for short-range molecular dynamics
TL;DR: Comparing the results to the fastest reported vectorized Cray Y-MP and C90 algorithm shows that the current generation of parallel machines is competitive with conventional vector supercomputers even for small problems.
Journal ArticleDOI
Hydrogen production for energy: An overview
TL;DR: In this article, the authors presented the hydrogen-based energy system as four corners (stages) of a square shaped integrated whole to demonstrate the interconnection and interdependency of these main stages.
Journal ArticleDOI
Hydrogen Embrittlement Understood
Ian M. Robertson,Ian M. Robertson,Petros Athanasios Sofronis,Petros Athanasios Sofronis,Akihide Nagao,May L. Martin,Shuai Wang,Shuai Wang,D. W. Gross,Kelly E. Nygren +9 more
TL;DR: The connection between hydrogen-enhanced plasticity and the hydrogen-induced fracture mechanism and pathway is established through examination of the evolved microstructural state immediately beneath fracture surfaces including voids, quasi-cleavage, and intergranular surfaces as discussed by the authors.
Journal ArticleDOI
Hydrogen embrittlement in different materials: A review
TL;DR: In this article, the authors deal with HE definition, mechanisms which causes HE, subcritical crack growth, the concentration of hydrogen measurement and prevention activities are discussed which act as a barrier for hydrogen diffusion.
Journal ArticleDOI
Hydrogen Embrittlement Understood
Ian M. Robertson,Ian M. Robertson,Petros Athanasios Sofronis,Petros Athanasios Sofronis,Akihide Nagao,May L. Martin,Shuai Wang,Shuai Wang,D. W. Gross,Kelly E. Nygren +9 more
TL;DR: The connection between hydrogen-enhanced plasticity and the hydrogen-induced fracture mechanism and pathway is established through examination of the evolved microstructural state immediately beneath fracture surfaces including voids, quasi-cleavage, and intergranular surfaces as discussed by the authors.
References
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Fast parallel algorithms for short-range molecular dynamics
TL;DR: In this article, three parallel algorithms for classical molecular dynamics are presented, which can be implemented on any distributed-memory parallel machine which allows for message-passing of data between independently executing processors.
Fast parallel algorithms for short-range molecular dynamics
TL;DR: Comparing the results to the fastest reported vectorized Cray Y-MP and C90 algorithm shows that the current generation of parallel machines is competitive with conventional vector supercomputers even for small problems.
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Canonical dynamics: Equilibrium phase-space distributions
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A unified formulation of the constant temperature molecular dynamics methods
TL;DR: In this article, the authors compared the canonical distribution in both momentum and coordinate space with three recently proposed constant temperature molecular dynamics methods by: (i) Nose (Mol. Phys., to be published); (ii) Hoover et al. [Phys. Rev. Lett. 77, 63 (1983); and (iii) Haile and Gupta [J. Chem. Phys. 79, 3067 (1983).
Journal ArticleDOI
Embedded-atom method: Derivation and application to impurities, surfaces, and other defects in metals
Murray S. Daw,Michael I. Baskes +1 more
TL;DR: In this paper, the authors derived an expression for the total energy of a metal using the embedding energy from which they obtained several ground-state properties, such as the lattice constant, elastic constants, sublimation energy, and vacancy-formation energy.