Hydrogen Diffusion and Segregation in Alpha Iron ∑ 3 (111) Grain Boundaries

2015 ◽  
Author(s):  
Mohamed Hamza ◽  
Tarek M. Hatem ◽  
Dierk Raabe ◽  
Jaafar A. El-Awady
Keyword(s):  
Mechanical Properties ◽  
Grain Boundaries ◽  
Surface Segregation ◽  
Structural Integrity ◽  
Hydrogen Diffusion ◽  
Coincidence Site Lattice ◽  
Md Simulations ◽  
Hydrogen Diffusivity ◽  
Hydrogen Atoms ◽  
The Ideal

Polycrystalline material generally exhibits degradation in its mechanical properties and shows more tendency for intergranular fracture due to segregation and diffusion of hydrogen on the grain boundaries (GBs). Understanding the parameters affecting the diffusion and binding of hydrogen within GBs will allow enhancing the mechanical properties of the commercial engineering materials and developing interface dominant materials. In practice during forming processes, the coincidence site lattice (CSL) GBs are experiencing deviations from their ideal configurations. Consequently, this will change the atomic structural integrity by superposition of sub-boundary dislocation networks on the ideal CSL interfaces. For this study, the ideal ∑ 3 111 [110] GB structure and its angular deviations in BCC iron within the range of Brandon criterion will be studied comprehensively using molecular statics (MS) simulations. The clean GB energy will be quantified, followed by the GB and free surface segregation energies calculations for hydrogen atoms. Rice-Wang model will be used to assess the embrittlement impact variation over the deviation angles. The results showed that the ideal GB structure is having the greatest resistance to embrittlement prior GB hydrogen saturation, while the 3° deviated GB is showing the highest susceptibility to embrittlement. Upon saturation, the 5° deviated GB appears to have the highest resistance instead due to the lowest stability of hydrogen atoms observed in the free surfaces of its simulation cell. Molecular dynamics (MD) simulations are then applied to calculate hydrogen diffusivity within the ideal and deviated GB structure. It is shown that hydrogen diffusivity decreases significantly in the deviated GB models. In addition, the 5° deviated GB is representing the local minimum for diffusivity results suggesting the existence of the highest atomic disorder and excessive secondary dislocation accommodation within this interface.

Atomistic Simulations of Carbon and Hydrogen Diffusion and Segregation in Alfa-Iron Deviant CSL Grain Boundaries

MRS Advances ◽  
2018 ◽  
Vol 3 (45-46) ◽  
pp. 2795-2800 ◽  
Author(s):  
Mohamed A. Hendy ◽  
Tarek M. Hatem ◽  
Jaafar A. El-Awady
Keyword(s):  
Grain Boundaries ◽  
Surface Segregation ◽  
Failure Modes ◽  
Structural Integrity ◽  
Hydrogen Diffusion ◽  
Coincidence Site Lattice ◽  
Polycrystalline Materials ◽  
Hydrogen Atoms ◽  
Bcc Iron ◽  
The Ideal

AbstractPolycrystalline materials’ mechanical properties and failure modes depend on many factors that include diffusion and segregation of different alloying elements and solutes as well as the structure of its grain boundaries (GBs). Segregated solute atoms to GB can alter the properties of steel alloys. Some of these elements lead to enhancing the strength of steel, on the other hand others can degrade the toughness of steel significantly. It is well known that carbon increases the cohesion at grain boundary. While the presence of hydrogen in steel have a drastic effects including blistering, flaking and embrittlement of steel. In practice during forming processes, the coincidence site lattice (CSL) GBs are experiencing deviations from their ideal configurations. Consequently, this will change the atomic structural integrity by superposition of sub-boundary dislocation networks on the ideal CSL interfaces. For this study, the ideal ∑3 (112) structure and its angular deviations in BCC iron within the range of Brandon criterion are studied comprehensively using molecular statics simulations. The GB and free surface segregation energies of carbon and hydrogen atoms will be quantified. Rice-Wang model is used to assess the strengthening/embrittlement impact variation over the deviation angles.

Hydrogen Diffusivity and Solubility in Internally Oxidized Pd0.97Zr0.03 and Pd0.97Nb0.03 Alloys

2010 ◽  
Vol 297-301 ◽  
pp. 715-721
Author(s):  
E.R. Lagreca ◽  
Viviane M. Azambuja ◽  
Dílson S. dos Santos
Keyword(s):  
Diffusion Coefficient ◽  
Grain Boundaries ◽  
Hydrogen Pressure ◽  
Hydrogen Diffusion ◽  
Gas Permeation ◽  
Hydrogen Diffusivity ◽  
Sem Images ◽  
Conventional Furnace ◽  
Hydrogen Diffusion Coefficient ◽  
Preferential Segregation

Internally oxidized (I.O.) Pd0.97Zr0.03 and Pd0.97Nb0.03 alloys were submitted to gas permeation tests with temperatures in the range of 473-873 K. The internal oxidation was kept in a conventional furnace at 1073 K for 24 hours in air contact. The formation of nano-oxides, ZrO2 and Nb2O5, dispersed in the Pd matrix was observed. SEM images showed a preferential segregation of these oxides in the grain boundaries. It was observed that the diffusion coefficient in the sample containing Nb oxide was smaller than that in the Pd-Zr oxide. The effect of hydrogen pressure was investigated in the Pd-Nb samples. It was observed that the hydrogen diffusion coefficient increases with increasing the pressure. The hydrogen solubility is bigger for the Pd-Zr internally oxidized. This effect is attributed to the Zr nanoxides, which are smaller than Pd-Nb precipitates and then offer more interface for trapping the hydrogen.

Investigation of Hydrogen Diffusion Characteristics of the Heat Affected Zone of 2.25Cr-1Mo-0.25V Steel by an Electrochemical Permeation Method

2019 ◽  
Author(s):  
Xin Song ◽  
Zelin Han ◽  
Bin Liu ◽  
Mu Qin ◽  
Yuancai Duo ◽  
...  
Keyword(s):  
Grain Boundaries ◽  
Hydrogen Concentration ◽  
Heat Affected Zone ◽  
Hydrogen Diffusion ◽  
Trap Density ◽  
Hydrogen Diffusivity ◽  
Hydrogen Flux ◽  
Hydrogen Trap ◽  
Diffusion Characteristics ◽  
Effective Hydrogen

Abstract The heat affected zone (HAZ) of 2.25Cr-1Mo-0.25V welded joint is a critical part for the safety of hydrogenation reactors. Hydrogen has a significant effect on the HAZ, studying hydrogen diffusion characteristics, such as: hydrogen flux and the effective hydrogen diffusivity has a remarkable value in investigating the hydrogen-induced material degradation mechanisms. In this work, an electrochemical permeation method was applied to study the hydrogen diffusion characteristics of HAZ. Then, the metallographic microscope and a software “Image J” were used to analyze the density of grain boundaries of HAZ. The effect of the post–weld heat treatment (PWHT, i.e. annealing) on the hydrogen diffusion characteristics of HAZ was also been investigated. The results show that after PWHT, the effective hydrogen diffusivity of HAZ increases from 1.63 × 10−7cm2·s−1 to 3.68 × 10−7cm2·s−1, the hydrogen concentration decreases from 1.92 × 10−4mol·cm−3 to 1.09 × 10−4mol·cm−3, and the hydrogen trap density decreases from 3.00 × 1026m−3 to 0.76 × 1026m−3. Thus, PWHT can significantly reduce density of grain boundaries, thereby reducing the hydrogen trap density, enhancing the hydrogen diffusivity and reducing the hydrogen concentration.

scholarly journals Hydrogen Diffusivity in Different Microstructures of 42CrMo4 Steel

Hydrogen ◽  
2021 ◽  
Vol 2 (4) ◽  
pp. 414-427
Author(s):  
Atif Imdad ◽  
Alfredo Zafra ◽  
Victor Arniella ◽  
Javier Belzunce
Keyword(s):  
Diffusion Coefficient ◽  
Hydrogen Diffusion ◽  
Hydrogen Permeation ◽  
Ferritic Steels ◽  
Hydrogen Diffusivity ◽  
Hydrogen Atoms ◽  
Hydrogen Diffusion Coefficient ◽  
Microstructural Defects ◽  
42Crmo4 Steel

It is well known that the presence of hydrogen decreases the mechanical properties of ferritic steels, giving rise to the phenomenon known as hydrogen embrittlement (HE). The sensitivity to HE increases with the strength of the steel due to the increase of its microstructural defects (hydrogen traps), which eventually increase hydrogen solubility and decrease hydrogen diffusivity in the steel. The aim of this work is to study hydrogen diffusivity in a 42CrMo4 steel submitted to different heat treatments—annealing, normalizing and quench and tempering—to obtain different microstructures, with a broad range of hardness levels. Electrochemical hydrogen permeation tests were performed in a modified Devanathan and Stachursky double-cell. The build-up transient methodology allowed the determination of the apparent hydrogen diffusion coefficient, Dapp, and assessment of its evolution during the progressive filling of the microstructural hydrogen traps. Consequently, the lattice hydrogen diffusion coefficient, DL, was determined. Optical and scanning electron microscopy (SEM) were employed to examine the steel microstructures in order to understand their interaction with hydrogen atoms. In general, the results show that the permeation parameters are strongly related to the steel hardness, being less affected by the type of microstructure.

Mechanism of Enhanced Hydrogen Diffusion in Solar Cell Silicon

1992 ◽  
Vol 262 ◽  
Author(s):  
Bhushan L. Sopori
Keyword(s):  
Solar Cell ◽  
Grain Boundaries ◽  
Polycrystalline Silicon ◽  
Hydrogen Diffusion ◽  
Silicon Substrates ◽  
Hydrogen Diffusivity ◽  
Float Zone ◽  
Low Energies ◽  
High Concentrations ◽  
Mobile Vacancy

ABSTRACTExperimental results that support our previously reported observations of enhanced diffusivity of hydrogen in some solar cell silicon are presented. The diffusivities of hydrogen, implanted at low energies, were measured for several commercial silicon substrates. It is shown that the diffusivity of hydrogen in some solar cell substrates is about two orders of magnitude higher than that in Float Zone silicon in a temperature range of 100° - 300°C. This value of diffusivity is also close to that observed along some grain boundaries in polycrystalline silicon. It is determined that hydrogen in-diffusion is accompanied by an out-diffusion of boron, and that the hydrogen diffusivity is retarded by high concentrations of oxygen. A mechanism for enhanced hydrogen diffusion is proposed which invokes formation of a highly mobile vacancy-hydrogen complex.

Lattice Imaging of Grain Boundaries in Ceramics

1977 ◽  
Vol 35 ◽  
pp. 114-115
Author(s):  
D. R. Clarke ◽  
G. Thomas
Keyword(s):  
Mechanical Properties ◽  
High Temperature ◽  
Silicon Nitride ◽  
Grain Boundaries ◽  
High Temperature Strength ◽  
Current Interest ◽  
Lattice Imaging ◽  
Special Significance ◽  
Structural Applications ◽  
Refractory Ceramics

Grain boundaries have long held a special significance to ceramicists. In part, this has been because it has been impossible until now to actually observe the boundaries themselves. Just as important, however, is the fact that the grain boundaries and their environs have a determing influence on both the mechanisms by which powder compaction occurs during fabrication, and on the overall mechanical properties of the material. One area where the grain boundary plays a particularly important role is in the high temperature strength of hot-pressed ceramics. This is a subject of current interest as extensive efforts are being made to develop ceramics, such as silicon nitride alloys, for high temperature structural applications. In this presentation we describe how the techniques of lattice fringe imaging have made it possible to study the grain boundaries in a number of refractory ceramics, and illustrate some of the findings.

Assessing the Antimalarial Potentials of Phytochemicals: Virtual Screening, Molecular Dynamics and In-Vitro Investigations

2019 ◽  
Vol 16 (3) ◽  
pp. 291-300
Author(s):  
Saumya K. Patel ◽  
Mohd Athar ◽  
Prakash C. Jha ◽  
Vijay M. Khedkar ◽  
Yogesh Jasrai ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Structural Integrity ◽  
Md Simulations ◽  
Tylophora Indica ◽  
Multidrug Resistance Protein 1 ◽  
Receptor Complexes ◽  
Resistance Protein ◽  
Dynamics Simulations ◽  
Stable Trajectory

Background: Combined in-silico and in-vitro approaches were adopted to investigate the antiplasmodial activity of Catharanthus roseus and Tylophora indica plant extracts as well as their isolated components (vinblastine, vincristine and tylophorine). </P><P> Methods: We employed molecular docking to prioritize phytochemicals from a library of 26 compounds against Plasmodium falciparum multidrug-resistance protein 1 (PfMDR1). Furthermore, Molecular Dynamics (MD) simulations were performed for a duration of 10 ns to estimate the dynamical structural integrity of ligand-receptor complexes. </P><P> Results: The retrieved bioactive compounds viz. tylophorine, vinblastin and vincristine were found to exhibit significant interacting behaviour; as validated by in-vitro studies on chloroquine sensitive (3D7) as well as chloroquine resistant (RKL9) strain. Moreover, they also displayed stable trajectory (RMSD, RMSF) and molecular properties with consistent interaction profile in molecular dynamics simulations. </P><P> Conclusion: We anticipate that the retrieved phytochemicals can serve as the potential hits and presented findings would be helpful for the designing of malarial therapeutics.

Magnetic Volume Effect of Hydrogen Diffusion in Palladium

2020 ◽  
Vol 310 ◽  
pp. 29-33
Author(s):  
Sarantuya Nasantogtokh ◽  
Xin Cui ◽  
Zhi Ping Wang
Keyword(s):  
Transition Metal ◽  
Density Of States ◽  
Density Functional ◽  
Hydrogen Diffusion ◽  
Magnetic Moments ◽  
Interstitial Site ◽  
Volume Effect ◽  
Face Centered Cubic ◽  
Hydrogen Atoms ◽  
Octahedral Interstitial Site

The electronic and magnetic properties of palladium hydrogen are investigated using first-principles spin-polarized density functional theory. By studying the magnetic moments and electronic structures of hydrogen atoms diffusing in face-centered cubic structure of transition metal Pd, we found that the results of magnetic moments are exactly the same in the two direct octahedral interstitial site-octahedral interstitial site diffusion paths-i.e. the magnetic moments are the largest in the octahedral interstitial site, and the magnetic moments are the lowest in saddle point positions. We also studied on the density of states of some special points, with the result that the density of states near the Fermi level is mainly contributed by 4d electrons of Pd and the change of magnetic moments with the cell volume in the unit cell of transition metal Pd with a hydrogen atom.

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