Hydrogen and corrosion-resistant steels

© Fraunhofer IWM

Challenges in materials technology that we tackle with our in-depth understanding of mechanisms, multiscale simulations and atomistic calculations:

  • Hydrogen embrittlement: Hydrogen can penetrate steel (e.g. through electrochemical processes, weld seams or contact with H₂ gas). In steel, hydrogen accumulates at defects or grain boundaries, which can drastically reduce ductility and toughness and lead to brittle fracture. Protective coatings, alloying elements, and microstructural barriers must be developed to prevent hydrogen diffusion.
  • Microstructure design: Microstructures (e.g., martensite, bainite, austenite) have different sensitivities to hydrogen and corrosion. Often, properties that promote corrosion resistance are detrimental to hydrogen resistance—and vice versa. Fine-grained, homogeneously distributed phases that inhibit hydrogen cracking are required. Austenitic structures are tougher, but more expensive and difficult to manufacture. In addition, harmful precipitates, such as carbides or sigma phases, which weaken the grain boundaries, must be avoided.
  • Alloy development with minimal content of expensive elements: High-alloy steels with excellent resistance (e.g., super duplex and high-nickel steels) are very expensive. The use of nickel, molybdenum, and vanadium, for example, improves properties but is cost-intensive and, in some cases, critical in terms of raw materials.

To tackle these challenges together with you, we calculate the properties of your materials systems and develop the appropriate simulation methods for them. Our aim is to create a sound understanding of mechanisms with a reasonable amount of computing power. This opens up new possibilities for you in terms of materials design.

Reference projekt

Developing materials for greater efficiency and longer service life in steam power plants, Z-Ultra

How can power plants be made more efficient and durable? The EU project Z-Ultra provides an answer—with newly developed 12% chromium steels that are up to 30% stronger than conventional 9% chromium steels. Thanks to nanoscale Z-phase precipitates, they offer excellent high-temperature resistance, creep resistance, and oxidation resistance for use in ultra-supercritical steam power plants. The results open up new possibilities for energy efficiency and CO₂ reduction in power plant technology.

 

Project profile: Z-Ultra steel development: Z-phase-reinforced steels for supercritical steam power plants - Fraunhofer IWM

 

Publications

Atomic defects and dopants in ternary Z-phase transition-metal nitrides CrMN with M=V, Nb, Ta investigated with density functional theory,  D.F.Urban and C. Elsässer, Phys. Rev. B 96, 104107 (2017) Link

Development of materials concepts and in situ alloying methods for joining and coating components for the combustion, storage, and transport of hydrogen-based energy carriers, EWIG

Hydrogen is the key to the energy transition - but the materials used for transport, storage, and combustion are reaching their limits: weld seams in pressure vessels become brittle, and engine valves corrode and wear out more quickly under H² combustion. EWIG is developing a new concept to address this: Through in situ alloying using up to four commercially available wires, high-entropy and complex alloys (HEA/CCA) are produced directly during welding and cladding - without the need to pre-produce special materials. An accompanying digital materials design tool combines atomistic simulation, thermodynamic modeling, and experimental data, reducing alloy development time from years to months. 

 

Project profile: Development of materials concepts and in situ alloying methods for joining and coating components used in the combustion, storage and transport of hydrogen-based energy carriers - Fraunhofer IWM

High-Strength (Hot-Strength) Aluminum Alloys for Primary Forming in Lightweight Construction, HAlUr

For primary forming processes such as casting and additive manufacturing, there is a lack of high-strength alloys that can compete with wrought alloys. In the HAlUr project, new aluminum alloys based on the Al-Co, Al-Ni, and Al-Ca systems were developed, achieving strengths of up to 500 MPa at room temperature and 150 MPa at 300 °C. Alloy development was drastically accelerated through an innovative combination of atomistic simulation, thermodynamic modeling, and experimental Rapid Alloy Development (RAD) using laser deposition welding. 

 

Project profile: High-strength (and high-temperature-resistant) aluminum alloys for primary forming in lightweight construction - Fraunhofer IWM

Cross-scale microstructure-dependent evaluation of intergranular cracking during high-temperature fatigue with dwell times in polycrystalline superalloys, MMMCrack

High-temperature components such as turbine discs in aircraft engines and gas turbines often fail due to brittle intergranular cracking. In this project, a cross-scale modeling approach was developed that combines atomistic simulations (DFT/MD), finite element modeling, and diffusion calculations to predict oxygen-driven grain boundary embrittlement in the nickel-based superalloy Alloy 718. By linking microstructural information with grain boundary cohesion properties, a novel tool is now available for the targeted optimization of materials and processes. Industry partners benefit from more precise service life predictions and a deeper understanding of damage mechanisms.

 

Project profile: Cross-scale, microstructure-dependent evaluation of intergranular cracking during high-temperature fatigue with dwell times in polycrystalline superalloys - Fraunhofer IWM

Publications on Hydrogen- and Corrosion-Resistant Steels

Theoretical study of temperature dependencies in HELP- and  HEDE-based damage models on the fatigue behavior of ferritic steel by hydrogen,  Alexandra Stark, Petra Sonnweber-Ribic, and  ChristianElsasser, Modelling And Simulation In Materials Science And Engineering 34, 35004 (2026) Link

Theoretical study of individual and combined effects of HELP- and HEDE-based damage models on the fatigue behavior of ferritic steel by hydrogen,  Alexandra Stark, Petra Sonnweber-Ribic, and  Christian Elsaesser, International Journal Of Hydrogen Energy 109, p. 27-39  (2025) Link 

Influence of Impurity Atoms on Hydrogen Diffusion into Ruthenium,  Julian Gebhardt and  Daniel F. Urban, Journal Of Physical Chemistry C 126, p. 19895-19903 (2022) Link

First-principles investigation of hydrogen trapping and diffusion at grain boundaries in nickel,  Davide DiStefano, Matous Mrovec, and  Christian Elsaesser, Acta Materialia 98, p. 306-312 (2015) Link

First-principles investigation of hydrogen interaction with TiC precipitates in α-Fe,  Davide DiStefano, Roman Nazarov, Tilmann Hickel, Joerg Neugebauer, Matous Mrovec, and  Christian Elsaesser, Physical Review B 93, 184108 (2016) Link

First-principles investigation of quantum mechanical effects on the diffusion of hydrogen in iron and nickel,  Davide DiStefano, Matous Mrovec, and  Christian Elsaesser, Physical Review B 92, 224301 (2015) Link

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