Germany
Determination of Distribution Function Used in Monte Carlo Simulation on Safety Analysis of Hydrogen Vessels
Sep 2019
Publication
The test data of static burst strength and load cycle strength of composite pressure vessels are often described by GAUSSian normal or WEIBULL distribution function to perform safety analyses. The goodness of assumed distribution function plays a significant role in the inferential statistics to predict the population properties by using limited test data. Often GAUSSian and WEIBULL probability nets are empirical methods used to validate the distribution function; Anderson-Darling and Kolmogorov-Smirnov tests are the mostly favorable approaches for Goodness of Fit. However the different approaches used to determine the parameters of distribution function lead mostly to different conclusions for safety assessments.<br/>In this study six different methods are investigated to show the variations on the rates for accepting the composite pressure vessels according to GTR No. 13 life test procedure. The six methods are: a) Norm- Log based method b) Least squares regression c) Weighted least squares regression d) A linear approach based on good linear unbiased estimators e) Maximum likelihood estimation and f) The method of moments estimation. In addition various approaches of ranking function are considered. In the study Monte Carlo simulations are conducted to generate basic populations based on the distribution functions which are determined using different methods. Then the samples are extracted randomly from a population and evaluated to obtain acceptance rate. Here the “populations” and “samples” are corresponding to the burst strength or load cycle strength of the pressure vessels made from composite material and a plastic liner (type 4) for the storage of hydrogen. To the end the results are discussed and the best reliable methods are proposed.
Hydrogen-assisted Cracking of GMA Welded 960 & A Grade High-strength Steels
Jan 2020
Publication
High-strength steels with yield strength of 960 MPa are susceptible to hydrogen-assisted cracking (HAC) during welding processing. In the present paper the implant test is used to study HAC in a quenched and tempered steel S960QL and a high-strength steel produced by thermo-mechanical controlled process S960MC. Welding is performed using the gas-metal arc welding process. Furthermore diffusible hydrogen concentration (HD) in arc weld metal is determined. Based on the implant test results lower critical stress (LCS) for complete fracture critical implant stress (σkrit) for crack initiation and embrittlement index (EI) are determined. At HD of 1.66 ml/100 g LCS is 605 MPa and 817 MPa for S960QL and S960MC respectively. EI is 0.30 and 0.46 for S960QL and S960MC respectively. Fracture surfaces of S960QL show higher degradation with reduced deformation. Both higher EI of S960MC and fractography show better resistance to HAC in the HAZ of S960MC compared to S960QL.
Assessment of Hydrogen Quality Dispensed for Hydrogen Refuelling Stations in Europe
Dec 2020
Publication
The fuel quality of hydrogen dispensed from 10 refuelling stations in Europe was assessed. Representative sampling was conducted from the nozzle by use of a sampling adapter allowing to bleed sample gas in parallel while refuelling an FCEV. Samples were split off and distributed to four laboratories for analysis in accordance with ISO 14687 and SAE J2719. The results indicated some inconsistencies between the laboratories but were still conclusive. The fuel quality was generally good. Elevated nitrogen concentrations were detected in two samples but not in violation with the new 300 μmol/mol tolerance limit. Four samples showed water concentrations higher than the 5 μmol/mol tolerance limit estimated by at least one laboratory. The results were ambiguous: none of the four samples showed all laboratories in agreement with the violation. One laboratory reported an elevated oxygen concentration that was not corroborated by the other two laboratories and thus considered an outlier.
Safety Criteria for the Transport of Hydrogen in Permanently Mounted Composite Pressure Vessels
Sep 2019
Publication
The recent growth of the net of hydrogen fuelling stations increases the demands to transport compressed hydrogen on road by battery vehicles or tube-trailers both in composite pressure vessels. As a transport regulation the ADR is applicable in Europe and adjoined regions and is used for national transport in the EU. This regulation provides requirements based on the behaviour of each individual pressure vessel regardless of the pressure of the transported hydrogen and relevant consequences resulting from generally possible worst case scenarios such as sudden rupture. In 2012 the BAM (German Federal Institute for Materials Research and Testing) introduced consequence-dependent requirements and established them in national transport requirements concerning the “UN service life checks” etc. to consider the transported volume and pressure of gases. This results in a requirement that becomes more restrictive as the product of pressure and volume increases. In the studies presented here the safety measures for hydrogen road transport are identified and reviewed through a number of safety measures from countries including Japan the USA and China. Subsequently the failure consequences of using trailer vehicles the related risk and the chance are evaluated. A benefit-related risk criterion is suggested to add to regulations and to be defined as a safety goal in standards for hydrogen transport vehicles and for mounted pressure vessels. Finally an idea is given for generating probabilistic safety data and for highly efficient evaluation without a significant increase of effort.
State-of-the-Art and Research Priorities in Hydrogen Safety
Sep 2013
Publication
On October 16-17 2012 the International Association for Hydrogen Safety (HySafe) in cooperation with the Institute for Energy and Transport of the Joint Research Centre of the European Commission (JRC IET Petten) held a two-day workshop dedicated to Hydrogen Safety Research Priorities. The workshop was hosted by Federal Institute for Materials Research and Testing (BAM) in Berlin Germany. The main idea of the Workshop was to bring together stakeholders who can address the existing knowledge gaps in the area of the hydrogen safety including identification and prioritization of such gaps from the standpoint of scientific knowledge both experimental and theoretical including numerical. The experience highlighting these gaps which was obtained during both practical applications (industry) and risk assessment should serve as reference point for further analysis. The program included two sections: knowledge gaps as they are addressed by industry and knowledge gaps and state-of-the-art by research. In the current work the main results of the workshop are summarized and analysed.
Status of the Pre-normative Research Project PRESLHY for the Safe Use of LH2
Sep 2019
Publication
Liquid hydrogen (LH2) compared to compressed gaseous hydrogen offers advantages for large scale transport and storage of hydrogen with higher densities and potentially better safety performance. Although the gas industry has good experience with LH2 only little experience is available for the new applications of LH2 as an energy carrier. Therefore the European FCH JU funded project PRESLHY conducts pre-normative research for the safe use of cryogenic LH2 in non-industrial settings. The work program consists of a preparatory phase where the state of the art before the project has been summarized and where the experimental planning was adjusted to the outcome of a research priorities workshop. The central part of the project consists of 3 phenomena oriented work packages addressing Release Ignition and Combustion with analytical approaches experiments and simulations. The results shall improve the general understanding of the behavior of LH2 in accidents and thereby enhance the state-of-the-art what will be reflected in appropriate recommendations for development or revision of specific international standards. The paper presents the status of the project at the middle of its terms.
Modelling and Optimization of a Flexible Hydrogen-fueled Pressurized PEMFC Power Plant for Grid Balancing Purposes
Feb 2021
Publication
In a scenario characterized by an increasing penetration of non-dispatchable renewable energy sources and the need of fast-ramping grid-balancing power plants the EU project GRASSHOPPER aims to setup and demonstrate a highly flexible PEMFC Power Plant hydrogen fueled and scalable to MW-size designed to provide grid support.<br/>In this work different layouts proposed for the innovative MW-scale plant are simulated to optimize design and off-design operation. The simulation model details the main BoP components performances and includes a customized PEMFC model validated through dedicated experiments.<br/>The system may operate at atmospheric or mild pressurized conditions: pressurization to 0.7 barg allows significantly higher net system efficiency despite the increasing BoP consumptions. The additional energy recovery from the cathode exhaust with an expander gives higher net power and net efficiency adding up to 2%pt and reaching values between 47%LHV and 55%LHV for currents between 100% and 20% of the nominal value.
Flame Propagation Near the Limiting Conditions in a Thin Layer Geometry
Sep 2019
Publication
A series of experiments on hydrogen flame propagation in a thin layer geometry is presented. Premixed hydrogen-air compositions in the range from 6 to 15%(vol.) H2 are tested. Semi-open vertical combustion chamber consists of two transparent Plexiglas side walls with main dimensions of 90x20 cm with a gap from 1 to 10 mm in between. Test mixtures are ignited at the open end of the chamber so that the flame propagates towards the closed end. Ignition position changes from top to bottom in order to take into account an effect of gravity on flame propagation regimes. High-speed shadow imaging is used to visualize and record the combustion process. Thermal-diffusion and Darrieus-Landau instabilities are governing the general flame behaviour. Heat losses to side walls and viscous friction in a thin layer may fully suppress the flame propagation with local or global extinction. The sensitivity to heat losses can be characterized using a Peclet number as a ratio of layer thickness to laminar flame thickness. Approaching to critical Peclet number Pec = 42 the planar or wrinkled flame surface degradants to one-or two-heads "finger" flame propagating straight (for two-heads flame) or chaotic (for one-head "finger" flame). Such a "fingering" of the flame is found for the first time for gaseous systems and very similar to that reported for smouldering or filtering combustion of solid materials and also under micro-gravity conditions. The distance between "fingers" may depend on deficit of limiting component. The processes investigated can be very important from academic and practical points of view with respect to safety of hydrogen fuel cells.
On Capital Utilization in the Hydrogen Economy: The Quest to Minimize Idle Capacity in Renewables-rich Energy Systems
Oct 2020
Publication
The hydrogen economy is currently experiencing a surge in attention partly due to the possibility of absorbing variable renewable energy (VRE) production peaks through electrolysis. A fundamental challenge with this approach is low utilization rates of various parts of the integrated electricity-hydrogen system. To assess the importance of capacity utilization this paper introduces a novel stylized numerical energy system model incorporating the major elements of electricity and hydrogen generation transmission and storage including both “green” hydrogen from electrolysis and “blue” hydrogen from natural gas reforming with CO2 capture and storage (CCS). Concurrent optimization of all major system elements revealed that balancing VRE with electrolysis involves substantial additional costs beyond reduced electrolyzer capacity factors. Depending on the location of electrolyzers greater capital expenditures are also required for hydrogen pipelines and storage infrastructure (to handle intermittent hydrogen production) or electricity transmission networks (to transmit VRE peaks to electrolyzers). Blue hydrogen scenarios face similar constraints. High VRE shares impose low utilization rates of CO2 capture transport and storage infrastructure for conventional CCS and of hydrogen transmission and storage infrastructure for a novel process (gas switching reforming) that enables flexible power and hydrogen production. In conclusion all major system elements must be considered to accurately reflect the costs of using hydrogen to integrate higher VRE shares.
Influence of Hydrogen-Based Storage Systems on Self-Consumption and Self-Sufficiency of Residential Photovoltaic Systems
Aug 2015
Publication
This paper analyzes the behavior of residential solar-powered electrical energy storage systems. For this purpose a simulation model based on MATLAB/Simulink is developed. Investigating both short-time and seasonal hydrogen-based storage systems simulations on the basis of real weather data are processed on a timescale of 15 min for a consideration period of 3 years. A sensitivity analysis is conducted in order to identify the most important system parameters concerning the proportion of consumption and the degree of self-sufficiency. Therefore the influences of storage capacity and of storage efficiencies are discussed. A short-time storage system can increase the proportion of consumption by up to 35 percentage points compared to a self-consumption system without storage. However the seasonal storing system uses almost the entire energy produced by the photovoltaic (PV) system (nearly 100% self-consumption). Thereby the energy drawn from the grid can be reduced and a degree of self-sufficiency of about 90% is achieved. Based on these findings some scenarios to reach self-sufficiency are analyzed. The results show that full self-sufficiency will be possible with a seasonal hydrogen-based storage system if PV area and initial storage level are appropriate.
HYDRIDE4MOBILITY: An EU HORIZON 2020 Project on Hydrogen Powered Fuel Cell Utility Vehicles Using Metal Hydrides in Hydrogen Storage and Refuelling Systems
Feb 2021
Publication
Volodymyr A. Yartys,
Mykhaylo V. Lototskyy,
Vladimir Linkov,
Sivakumar Pasupathi,
Moegamat Wafeeq Davids,
Gojmir Radica,
Roman V. Denys,
Jon Eriksen,
José Bellosta von Colbe,
Klaus Taube,
Giovanni Capurso,
Martin Dornheim,
Fahmida Smith,
Delisile Mathebula,
Dana Swanepoel,
Suwarno Suwarno and
Ivan Tolj
The goal of the EU Horizon 2020 RISE project 778307 “Hydrogen fuelled utility vehicles and their support systems utilising metal hydrides” (HYDRIDE4MOBILITY) is in addressing critical issues towards a commercial implementation of hydrogen powered forklifts using metal hydride (MH) based hydrogen storage and PEM fuel cells together with the systems for their refuelling at industrial customers facilities. For these applications high specific weight of the metallic hydrides has an added value as it allows counterbalancing of a vehicle with no extra cost. Improving the rates of H2 charge/discharge in MH on the materials and system level simplification of the design and reducing the system cost together with improvement of the efficiency of system “MH store-FC” is in the focus of this work as a joint effort of consortium uniting academic teams and industrial partners from two EU and associated countries Member States (Norway Germany Croatia) and two partner countries (South Africa and Indonesia).<br/>The work within the project is focused on the validation of various efficient and cost-competitive solutions including (i) advanced MH materials for hydrogen storage and compression (ii) advanced MH containers characterised by improved charge-discharge dynamic performance and ability to be mass produced (iii) integrated hydrogen storage and compression/refuelling systems which are developed and tested together with PEM fuel cells during the collaborative efforts of the consortium.<br/>This article gives an overview of HYDRIDE4MOBILITY project focused on the results generated during its first phase (2017–2019).
Membrane Based Purification of Hydrogen System (MEMPHYS)
Feb 2019
Publication
A hydrogen purification system based on the technology of the electrochemical hydrogen compression and purification is introduced. This system is developed within the scope of the project MEMPHYS. Therefore the project its targets and the different work stages are presented. The technology of the electrochemical purification and the state of the art of hydrogen purification are described. Early measurements in the project have been carried out and the results are shown and discussed. The ability of the technology to recover hydrogen from a gas mixture can be recognized and an outlook into further optimizations shows the future potential. A big advantage is the simultaneous compression of the purified hydrogen up to 200 bar therefore facilitating the transportation and storage.
Energy Storage as Part of a Secure Energy Supply
Mar 2017
Publication
Florian Ausfelder,
Christian Beilmann,
Martin Bertau,
Sigmar Bräuninger,
Angelika Heinzel,
Renate Hoer,
Wolfram Koch,
Falko Mahlendorf,
Anja Metzelthin,
Marcell Peuckert,
Ludolf Plass,
Konstantin Räuchle,
Martin Reuter,
Georg Schaub,
Sebastian Schiebahn,
Ekkehard Schwab,
Ferdi Schüth,
Detlef Stolten,
Gisa Teßmer,
Kurt Wagemann and
Karl-Friedrich Ziegahn
The current energy system is subject to a fundamental transformation: A system that is oriented towards a constant energy supply by means of fossil fuels is now expected to integrate increasing amounts of renewable energy to achieve overall a more sustainable energy supply. The challenges arising from this paradigm shift are currently most obvious in the area of electric power supply. However it affects all areas of the energy system albeit with different results. Within the energy system various independent grids fulfill the function of transporting and spatially distributing energy or energy carriers and the demand-oriented supply ensures that energy demands are met at all times. However renewable energy sources generally supply their energy independently from any specific energy demand. Their contribution to the overall energy system is expected to increase significantly.<br/>Energy storage technologies are one option for temporal matching of energy supply and demand. Energy storage systems have the ability to take up a certain amount of energy store it in a storage medium for a suitable period of time and release it in a controlled manner after a certain time delay. Energy storage systems can also be constructed as process chains by combining unit operations each of which cover different aspects of these functions. Large-scale mechanical storage of electric power is currently almost exclusively achieved by pumped-storage hydroelectric power stations.<br/>These systems may be supplemented in the future by compressed-air energy storage and possibly air separation plants. In the area of electrochemical storage various technologies are currently in various stages of research development and demonstration of their suitability for large-scale electrical energy storage. Thermal energy storage technologies are based on the storage of sensible heat exploitation of phase transitions adsorption/desorption processes and chemical reactions. The latter offer the possibility of permanent and loss-free storage of heat. The storage of energy in chemical bonds involves compounds that can act as energy carriers or as chemical feedstocks. Thus they are in direct economic competition with established (fossil fuel) supply routes. The key technology here – now and for the foreseeable future – is the electrolysis of water to produce hydrogen and oxygen.<br/>Hydrogen can be transformed by various processes into other energy carriers which can be exploited in different sectors of the energy system and/or as raw materials for energy-intensive industrial processes. Some functions of energy storage systems can be taken over by industrial processes. Within the overall energy system chemical energy storage technologies open up opportunities to link and interweave the various energy streams and sectors. Chemical energy storage not only offers means for greater integration of renewable energy outside the electric power sector it also creates new opportunities for increased flexibility novel synergies and additional optimization.<br/>Several examples of specific energy utilization are discussed and evaluated with respect to energy storage applications. The article describes various technologies for energy storage and their potential applications in the context of Germany’s Energiewende i.e. the transition towards a more sustainable energy system. Therefore the existing legal framework defines some of the discussions and findings within the article specifically the compensation for renewable electricity providers defined by the German Renewable Energy Sources Act which is under constant reformation. While the article is written from a German perspective the authors hope this article will be of general interest for anyone working in the areas of energy systems or energy technology.
Evaluation of an Improved Vented Deflagration CFD Model Against Nine Experimental Cases
Sep 2019
Publication
In the present work a newly developed CFD deflagration model incorporated into the ADREA-HF code is evaluated against hydrogen vented deflagrations experiments carried out by KIT and FM-Global in a medium (1 m3) and a real (63.7 m3) scale enclosure respectively. A square vent of 0.5 m2 and 5.4 m2 respectively is located in the center of one of side walls. In the case of the medium scale enclosure the 18% v/v homogeneous hydrogen-air mixture and back-wall ignition case is examined. In the case of the real scale enclosure the examined cases cover different homogeneous mixture concentrations (15% and 18% v/v) different ignition locations (back-wall and center) and different levels of initial turbulence. The CFD model accounts for flame instabilities that develop as the flame propagates inside the chamber and turbulence that mainly develops outside the vent. Pressure predictions are compared against experimental measurements revealing a very good performance of the CFD model for the back-wall ignition cases. For the center ignition cases the model overestimates the maximum overpressure. The opening of the vent cover is identified as a possible reason for the overprediction. The analysis indicates that turbulence is the main factor which enhances external explosion strength causing the sudden pressure increase confirming previous findings.
Indoor Use of Hydrogen, Knowledge Gaps and Priorities for the Improvement of Current Standards on Hydrogen, a Presentation of HyIndoor European Project
Sep 2013
Publication
To develop safety strategies for the use of hydrogen indoors the HyIndoor project is studying the behaviour of a hydrogen release deflagration or non-premixed flame in an enclosed space such as a fuel cell or its cabinet a room or a warehouse. The paper proposes a safety approach based on safety objectives that can be used to take various scenarios of hydrogen leaks into account for the safe design of Hydrogen and Fuel Cell (HFC) early market applications. Knowledge gaps on current engineering models and unknown influence of specific parameters were identified and prioritized thereby re-focusing the objectives of the project test campaign and numerical simulations. This approach will enable the improvement of the specification of openings and use of hydrogen sensors for enclosed spaces. The results will be disseminated to all stakeholders including hydrogen industry and RCS bodies.
Magnesium Based Materials for Hydrogen Based Energy Storage: Past, Present and Future
Jan 2019
Publication
Volodymyr A. Yartys,
Mykhaylo V. Lototskyy,
Etsuo Akiba,
Rene Albert,
V. E. Antonov,
Jose-Ramón Ares,
Marcello Baricco,
Natacha Bourgeois,
Craig Buckley,
José Bellosta von Colbe,
Jean-Claude Crivello,
Fermin Cuevas,
Roman V. Denys,
Martin Dornheim,
Michael Felderhoff,
David M. Grant,
Bjørn Christian Hauback,
Terry D. Humphries,
Isaac Jacob,
Petra E. de Jongh,
Jean-Marc Joubert,
Mikhail A. Kuzovnikov,
Michel Latroche,
Mark Paskevicius,
Luca Pasquini,
L. Popilevsky,
Vladimir M. Skripnyuk,
Eugene I. Rabkin,
M. Veronica Sofianos,
Alastair D. Stuart,
Gavin Walker,
Hui Wang,
Colin Webb,
Min Zhu and
Torben R. Jensen
Magnesium hydride owns the largest share of publications on solid materials for hydrogen storage. The “Magnesium group” of international experts contributing to IEA Task 32 “Hydrogen Based Energy Storage” recently published two review papers presenting the activities of the group focused on magnesium hydride based materials and on Mg based compounds for hydrogen and energy storage. This review article not only overviews the latest activities on both fundamental aspects of Mg-based hydrides and their applications but also presents a historic overview on the topic and outlines projected future developments. Particular attention is paid to the theoretical and experimental studies of Mg-H system at extreme pressures kinetics and thermodynamics of the systems based on MgH2 nanostructuring new Mg-based compounds and novel composites and catalysis in the Mg based H storage systems. Finally thermal energy storage and upscaled H storage systems accommodating MgH2 are presented.
Numerical Study of the Detonation Benchmark using GASFLOW-MPI
Sep 2019
Publication
Hydrogen has been widely used as an energy carrier in recent years. It should a better understand of the potential hydrogen risk under the unintended release of hydrogen scenario since the hydrogen could be ignited in a wide range of hydrogen concentrations in the air and generate a fast flame speed. During the accidental situation the hydrogen-air detonation may happen in the large-scale space which is viewed as the worst case state of affairs. GASFLOW-MPI is a powerful CFD-based numerical tool to predict the complicated hydrogen turbulent transport and combustion dynamics behaviours in the three-dimensional large-scale industrial facility. There is a serious of well-developed physical models in GASFLOW-MPI to simulate a wide spectrum of combustion behaviours ranging from slow flames to deflagration-to-detonation transition and even to detonation. The hydrogen–air detonation experiment which was carried out at the RUT tunnel facility is a well-known benchmark to validate the combustion model. In this work a numerical study of the detonation benchmark at RUT tunnel facility is performed using the CFD code GASFLOW-MPI. The complex shock wave structures in the detonation are captured accurately. The experimental pressure records and the simulated pressure dynamics are compared and discussed.
Partitioning of Interstitial Segregants during Decohesion: A DFT Case Study of the Σ3 Symmetric Tilt Grain Boundary in Ferritic Steel
Sep 2019
Publication
The effect of hydrogen atoms at grain boundaries in metals is usually detrimental to the cohesion of the interface. This effect can be quantified in terms of the strengthening energy which is obtained following the thermodynamic model of Rice and Wang. A critical component of this model is the bonding or solution energy of the atoms to the free surfaces that are created during decohesion. At a grain boundary in a multicomponent system it is not immediately clear how the different species would partition and distribute on the cleaved free surfaces. In this work it is demonstrated that the choice of partitioning pattern has a significant effect on the predicted influence of H and C on grain boundary cohesion. To this end the Σ3(112)[11¯0] symmetric tilt grain boundary in bcc Fe with different contents of interstitial C and H was studied taking into account all possible distributions of the elements as well as surface diffusion effects. H as a single element has a negative influence on grain boundary cohesion independent of the details of the H distribution. C on the other hand can act both ways enhancing or reducing the cohesion of the interface. The effect of mixed H and C compositions depends on the partition pattern. However the general trend is that the number of detrimental cases increases with increasing H content. A decomposition of the strengthening energy into chemical and mechanical contributions shows that the elastic contribution dominates at high C contents while the chemical contribution sets the trend for high H contents.
Flexible Power and Hydrogen Production: Finding Synergy Between CCS and Variable Renewables
Dec 2019
Publication
The expansion of wind and solar power is creating a growing need for power system flexibility. Dispatchable power plants with CO2 capture and storage (CCS) offer flexibility with low CO2 emissions but these plants become uneconomical at the low running hours implied by renewables-based power systems. To address this challenge the novel gas switching reforming (GSR) plant was recently proposed. GSR can alternate between electricity and hydrogen production from natural gas offering flexibility to the power system without reducing the utilization rate of the capital stock embodied in CCS infrastructure. This study assesses the interplay between GSR and variable renewables using a power system model which optimizes investment and hourly dispatch of 13 different technologies. Results show that GSR brings substantial benefits relative to conventional CCS. At a CO2 price of V100/ton inclusion of GSR increases the optimal wind and solar share by 50% lowers total system costs by 8% and reduces system emissions from 45 to 4 kgCO2/MWh. In addition GSR produces clean hydrogen equivalent to about 90% of total electricity demand which can be used to decarbonize transport and industry. GSR could therefore become a key enabling technology for a decarbonization effort led by wind and solar power.
Hydrogen Embrittlement at Cleavage Planes and Grain Boundaries in Bcc Iron—Revisiting the First-Principles Cohesive Zone Model
Dec 2020
Publication
Hydrogen embrittlement which severely affects structural materials such as steel comprises several mechanisms at the atomic level. One of them is hydrogen enhanced decohesion (HEDE) the phenomenon of H accumulation between cleavage planes where it reduces the interplanar cohesion. Grain boundaries are expected to play a significant role for HEDE since they act as trapping sites for hydrogen. To elucidate this mechanism we present the results of first-principles studies of the H effect on the cohesive strength of α-Fe single crystal (001) and (111) cleavage planes as well as on the Σ5(310)[001] and Σ3(112)[11¯0] symmetrical tilt grain boundaries. The calculated results show that within the studied range of concentrations the single crystal cleavage planes are much more sensitive to a change in H concentration than the grain boundaries. Since there are two main types of procedures to perform ab initio tensile tests different in whether or not to allow the relaxation of atomic positions which can affect the quantitative and qualitative results these methods are revisited to determine their effect on the predicted cohesive strength of segregated interfaces
No more items...