Publications (93)
Polycrystal model of the mechanical behavior of a Mo-TiC30vol.% metal-ceramic composite using a 3D microstructure map obtained by a dual beam FIB-SEM
Denis Cédat, Olivier Fandeur, Colette Rey +1
The mechanical behavior of a Mo-TiC30 vol.% ceramic-metal composite was investigated over a large temperature range (25^{\circ}C to 700^{\circ}C). High-energy X-ray tomography was…
Sustainable Pre-reduction of Ferromanganese Oxides with Hydrogen: Heating Rate-Dependent Reduction Pathways and Microstructure Evolution
Anurag Bajpai, Barak Ratzker, Shiv Shankar +2
The reduction of ferromanganese ores into metallic feedstock is an energy-intensive process with substantial carbon emissions, necessitating sustainable alternatives. Hydrogen-base…
Computational Discovery of Energy-Efficient Heat Treatment for Microstructure Design using Deep Reinforcement Learning
Jaber R. Mianroodi, Nima H. Siboni, Dierk Raabe
Deep Reinforcement Learning (DRL) is employed to develop autonomously optimized and custom-designed heat-treatment processes that are both, microstructure-sensitive and energy effi…
Heterogeneous shear in hard sphere glasses
Suvendu Mandal, Markus Gross, Dierk Raabe +1
There is growing evidence that the flow of driven amorphous solids is not homogeneous, even if the macroscopic stress is constant across the system. Via event driven molecular dyna…
Quantification challenges for atom probe tomography of hydrogen and deuterium in Zircaloy-4
Isabelle Mouton, Andrew J. Breen, Siyang Wang +8
Analysis and understanding of the role of hydrogen in metals is a significant challenge for the future of materials science, and this is a clear objective of recent work in the ato…
Inertia effects and stress accumulation in a constricted duct: A combined experimental and lattice Boltzmann study
Timm Krüger, Mohammad A. Fallah, Fathollah Varnik +3
We experimentally and numerically investigate the flow of a Newtonian fluid through a constricted geometry for Reynolds numbers in the range . The major aim is to study…
Effect of Pore Formation on Redox-Driven Phase Transformation
Xuyang Zhou, Yang Bai, Ayman A. El-Zoka +7
When solid-state redox-driven phase transformations are associated with mass loss, vacancies are produced that develop into pores. These pores can influence the kinetics of certain…
Revealing in-plane grain boundary composition features through machine learning from atom probe tomography data
Xuyang Zhou, Ye Wei, Markus Kühbach +6
Grain boundaries (GBs) are planar lattice defects that govern the properties of many types of polycrystalline materials. Hence, their structures have been investigated in great det…
Segregation assisted grain boundary precipitation in a model Al-Zn-Mg-Cu alloy
Huan Zhao, Frédéric De Geuser, Alisson Kwiatkowski da Silva +4
Understanding the composition evolution of grain boundaries and grain boundary precipitation at near-atomic scale in aluminum alloys is crucial to tailor mechanical properties and…
Chapman-Enskog Analysis of Finite Volume Lattice Boltzmann Schemes
Nima H. Siboni, Dierk Raabe, Fathollah Varnik
In this paper, we provide a systematic analysis of some finite volume lattice Boltzmann schemes in two dimensions. A complete iteration cycle in time evolution of discretized distr…
Unraveling the thermodynamics and mechanism behind the lowering of reduction temperatures in oxide mixtures
Shiv Shankar, Barak Ratzker, Alisson Kwiatkowski da Silva +5
Hydrogen-based direct reduction offers a sustainable pathway to decarbonize the metal production industry. However, stable metal oxides, like CrO, are notoriously difficult…
Secondary Grain Boundary Dislocations Alter Segregation Energy Spectra
Xinren Chen, William Gonçalves, Yi Hu +9
Grain boundaries (GBs) trigger structure-specific chemical segregation of solute atoms. According to the three-dimensional (3D) topology of grains, GBs - although defined as planar…
Guided mass spectrum labelling in atom probe tomography
Daniel Haley, Pyuck-Pa Choi, Dierk Raabe
Atom probe tomography (APT) is a valuable near-atomic scale imaging technique, which yields mass spectrographic data. Experimental correctness can often pivot on the identification…
Machine learning-enabled high-entropy alloy discovery
Ziyuan Rao, PoYen Tung, Ruiwen Xie +14
High-entropy alloys are solid solutions of multiple principal elements, capable of reaching composition and feature regimes inaccessible for dilute materials. Discovering those wit…
Is Platinum a Proton Blocking Catalyst?
Aparna Saksena, Yujun Zhao, J. Manoj Prabhakar +3
Platinum, to date, is the most widely applied electrocatalyst for hydrogen evolution reaction (HER) in acidic media. It is assumed to be a proton-blocking catalyst with only surfac…
Discovery and implications of hidden atomic-scale structure in a metallic meteorite
András Kovács, Laura H. Lewis, Dhanalaksmi Palanisamy +7
Iron and its alloys have made modern civilisation possible, with metallic meteorites providing one of the human's earliest sources of usable iron as well as providing a window into…
Unraveling the Metastability of C_n^{2+} (n=2-4) Clusters
Zirong Peng, David Zanuttini, Benoit Gervais +6
Pure carbon clusters have received considerable attention for a long time. However, fundamental questions such as what the smallest stable carbon cluster dication is remain unclear…
Single particle fluctuations and directional correlations in driven hard sphere glasses
Suvendu Mandal, Vijaykumar Chikkadi, Bernard Nienhuis +3
Via event driven molecular dynamics simulations and experiments, we study the packing fraction and shear-rate dependence of single particle fluctuations and dynamic correlations in…
How is Water released in Hydrogen-Based Metal Oxide Reduction? Unraveling the Kinetic Bottleneck in Sustainable Metal Production
Zhaoxi Chen, Yulu He, Zhuoran Yao +11
Hydrogen-based direct reduction of metal oxides is a ubiquitous solid-gas redox process central to geophysics, sustainable metallurgy, redox energy cycles and catalysis. During thi…
Complexions at the Iron-Magnetite Interface
Xuyang Zhou, Baptiste Bienvenu, Yuxiang Wu +3
Synthesizing distinct phases and controlling the crystalline defects in them are key concepts in materials and process design. These approaches are usually described by decoupled t…
Wetting gradient induced separation of emulsions: A combined experimental and lattice Boltzmann computer simulation study
Fathollah Varnik, Pagra Truman, Bin Wu +3
Guided motion of emulsions is studied via combined experimental and theoretical investigations. The focus of the work is on basic issues related to driving forces generated via a s…
Machine-learning-enhanced time-of-flight mass spectrometry analysis
Ye Wei, Rama Srinivas Varanasi, Torsten Schwarz +8
Mass spectrometry is a widespread approach to work out what are the constituents of a material. Atoms and molecules are removed from the material and collected, and subsequently, a…
Could face-centered cubic titanium in cold-rolled commercially-pure titanium only be a Ti-hydride?
Yanhong Chang, Siyuan Zhang, Christian H. Liebscher +7
A face-centered cubic (FCC) phase in electro-polished specimens for transmission electron microscopy of commercially pure titanium has sometimes been reported. Here, a combination…
Grain boundaries control lithiation of solid solution substrates in lithium metal batteries
Leonardo Shoji Aota, Chanwon Jung, Siyuan Zhang +9
The development of sustainable transportation and communication systems requires an increase in both energy density and capacity retention of Li-batteries. Using substrates forming…
Solute hydrogen and deuterium observed at the near atomic scale in high-strength steel
Andrew J. Breen, Leigh T. Stephenson, Binhan Sun +5
Observing solute hydrogen (H) in matter is a formidable challenge, yet, enabling quantitative imaging of H at the atomic-scale is critical to understand its deleterious influence o…
Advanced data mining in field ion microscopy
Shyam Katnagallu, Baptiste Gault, Blazej Grabowski +3
Field ion microscopy (FIM) allows to image individual surface atoms by exploiting the effect of an intense electric field. Widespread use of atomic resolution imaging by FIM has be…
Segregation at prior austenite grain boundaries: the competition between boron and hydrogen
Guillaume Hachet, Ali Tehranchi, Hao Shi +8
The interaction between boron and hydrogen at grain boundaries has been investigated experimentally and numerically in boron-doped and boron-free martensitic steels using thermal d…
Fall and rise of small droplets on rough hydrophobic substrates
Markus Gross, Fathollah Varnik, Dierk Raabe
Liquid droplets on patterned hydrophobic substrates are typically observed either in the Wenzel or the Cassie state. Here we show that for droplets of comparable size to the roughn…
High-strength and ductile lightweight cast aluminium alloys with superlattice nano-layered fibres (SNL) and core-shell nano-particles
Hemant Kumar, Praveen Kumar, Dierk Raabe +2
Lightweight, high-strength structural materials are component enablers in transportation and aerospace, reducing carbon footprints and enhancing fuel efficiency. Cast aluminium all…
Domain Boundaries in a Metallic Distortive Polar Metal
Adrian Savovici, Barak Ratzker, Xuyang Zhou +12
Polar metals are an underexplored material class combining two properties that are typically incompatible, namely a polar crystal structure and reasonable electrical conductivity.…
Understanding early stages of low-temperature hydrogen-driven direct co-reduction of Fe-Ni mixed oxide thin films at the near atomic scale
Emmanuel Uwayezu, Shaolou Wei, Yujiao Li +3
Kinetic understanding of hydrogen co-reduction of multinary and multi-phase oxides is of interest for enhancing sustainability of alloy production and transition to a hydrogen-base…
The Laplace project: an integrated suite for correlative atom probe tomography and electron microscopy under cryogenic and UHV conditions
Leigh T. Stephenson, Agnieszka Szczepaniak, Isabelle Mouton +13
We present sample transfer instrumentation and integrated protocols for the preparation and correlative characterization of environmentally-sensitive materials by both atom probe t…
Strain rate dependency of dislocation plasticity
Haidong Fan, Jaafar A. El-Awady, Qingyuan Wang +2
Dislocation slip is a general deformation mode and governs the strength of metals. Via discrete dislocation dynamics and molecular dynamics simulations, we investigate the strain r…
Laser-equipped gas reaction chamber for probing environmentally sensitive materials at near atomic scale
Heena Khanchandani, Ayman A. El-Zoka, Se-Ho Kim +6
Numerous metallurgical and materials science applications depend on quantitative atomic-scale characterizations of environmentally-sensitive materials and their transient states. S…
A physics-encoded Fourier neural operator approach for surrogate modeling of divergence-free stress fields in solids
Mohammad S. Khorrami, Pawan Goyal, Jaber R. Mianroodi +3
The purpose of the current work is the development of a so-called physics-encoded Fourier neural operator (PeFNO) for surrogate modeling of the quasi-static equilibrium stress fiel…
Accelerating phase-field-based simulation via machine learning
Iman Peivaste, Nima H. Siboni, Ghasem Alahyarizadeh +4
Phase-field-based models have become common in material science, mechanics, physics, biology, chemistry, and engineering for the simulation of microstructure evolution. Yet, they s…
Defect segregation and its effect on the photoelectrochemical properties of Ti-doped hematite photoanodes for solar water splitting
Barbara Scherrer, Tong Li, Anton Tsyganok +11
Optimising the photoelectrochemical performance of hematite photoanodes for solar water splitting requires better understanding of the relationships between dopant distribution, st…
A mechanically strong and ductile soft magnet with extremely low coercivity
Liuliu Han, Fernando Maccari, Isnaldi R. Souza Filho +6
Soft magnetic materials (SMMs) serve in electrical applications and sustainable energy supply, allowing magnetic flux variation in response to changes in applied magnetic field, at…
Combined modeling and experimental characterization of Mn segregation and spinodal decomposition along dislocation lines in Fe-Mn alloys
Jaber Rezaei Mianroodi, Pratheek Shanthraj, Alisson Kwiatkowski da Silva +2
Mn enrichment at dislocations in Fe-Mn alloys due to segregation and spinodal decomposition along the dislocation line is studied via modeling and experimental characterization. To…
Maintaining the equipartition theorem in small heterogeneous molecular dynamics ensembles
Nima H. Siboni, Dierk Raabe, Fathollah Varnik
It has been reported recently that the equipartition theorem is violated in molecular dynamics simulations with periodic boundary condition [Shirts et al, J. Chem. Phys. 125, 16410…
An artificial neural network for surrogate modeling of stress fields in viscoplastic polycrystalline materials
Mohammad S. Khorrami, Jaber R. Mianroodi, Nima H. Siboni +4
The purpose of this work is the development of an artificial neural network (ANN) for surrogate modeling of the mechanical response of viscoplastic grain microstructures. To this e…
Dopant-segregation to grain boundaries controls electrical conductivity of n-type NbCo(Pt)Sn half-Heusler alloy mediating thermoelectric performance
Ting Luo, Federico Serrano-Sánchez, Hanna Bishara +12
Science-driven design of future thermoelectric materials requires a deep understanding of the fundamental relationships between microstructure and transport properties. Grain bound…
Correlations of plasticity in sheared glasses
Fathollah Varnik, Suvendu Mandal, Vijaykumar Chikkadi +5
In a recent paper [S. Mandal et al., Phys. Rev. E 88, 022129 (2013)] the nature of spatial correlations of plasticity in hard sphere glasses was addressed both via computer simulat…
Atomic-scale investigation of hydrogen distribution in a Ti-Mo alloy
Fengkai Yan, Isabelle Mouton, Leigh T. Stephenson +5
Ingress of hydrogen is often linked to catastrophic failure of Ti-alloys. Here, we quantify the hydrogen distribution in fully \b{eta} and α+\b{eta} Ti-Mo alloys by using atom pro…
Imaging individual solute atoms at crystalline imperfections in metals
Shyam Katnagallu, Leigh T. Stephenson, Isabelle Mouton +11
Directly imaging all atoms constituting a material and, maybe more importantly, crystalline defects that dictate materials' properties, remains a formidable challenge. Here, we pro…
Understanding the degradation of a model Si-anode in Li-ion battery at the atomic-scale
Se-Ho Kim, Kang Dong, Huan Zhao +7
Si-anodes have long been candidates thanks to an expected ten-fold increase in capacity compared to graphite. However, details of the mechanisms governing their degradation remain…
A cracking oxygen story: a new view of stress corrosion cracking in titanium alloys
Sudha Joseph, Paraskevas Kontis, Yanhong Chang +4
Titanium alloys can suffer from halide-associated stress corrosion cracking at elevated temperatures e.g., in jet engines, where chlorides and Ti-oxide promote the cracking of wate…
Green steel at its crossroads: hybrid hydrogen-based reduction of iron ores
Isnaldi R. Souza Filho1, Hauke Springer, Yan Ma +4
Iron- and steelmaking cause ~7% of the global CO2 emissions, due to the use of carbon for the reduction of iron ores. Replacing carbon by hydrogen as the reductant offers a pathway…
Profile blunting and flow blockage in a yield stress fluid: A molecular dynamics study
Fathollah Varnik, Dierk Raabe
The flow of a simple glass forming system (a 80:20 binary Lennard-Jones mixture) through a planar channel is studied via molecular dynamics simulations. The flow is driven by an ex…
Segregation--Assisted Spinodal and Transient Spinodal Phase Separation at Grain Boundaries
Reza Darvishi Kamachali, Alisson Kwiatkowski da Silva, Eunan McEniry +4
Segregation to grain boundaries affects their cohesion, corrosion and embrittlement and plays a critical role in heterogeneous nucleation. In order to quantitatively study segregat…
Revealing atomic-scale vacancy-solute interaction in nickel
Felipe F. Morgado, Shyam Katnagallu, Christoph Freysoldt +7
Imaging individual vacancies in solids and revealing their interactions with solute atoms remains one of the frontiers in microscopy and microanalysis. Here we study a creep-deform…
Unraveling the temperature dependence of the yield strength in single-crystal tungsten using atomistically-informed crystal plasticity calculations
David Cereceda, Martin Diehl, Franz Roters +3
We use a physically-based crystal plasticity model to predict the yield strength of body-centered cubic (bcc) tungsten single crystals subjected to uniaxial loading. Our model capt…
Influence of microstructure and atomic-scale chemistry on iron ore reduction with hydrogen at 700°C
Se-Ho Kim, Xue Zhang, Kevin Schweinar +10
With 1.85 billion tons produced per year, steel is the most important material class in terms of volume and environmental impact. While steel is a sustainability enabler, for insta…
Dislocation Activities at the Martensite Phase Transformation Interface in Metastable Austenitic Stainless Steel: An In-situ TEM Study
Jiabin Liu, Qiong Feng, Xiaoyang Fang +4
Understanding the mechanism of martensitic transformation is of great importance in developing advanced high strength steels, especially TRansformation-Induced Plasticity (TRIP) st…
An approach to encode divergence-free stress fields in neural approximations based on stress potentials
Mohammad S. Khorrami, Pawan Goyal, Soroush Motahari +5
The purpose of the current work is the development of an approach to account for quasi-static mechanical equilibrium in empirical (i.e., data-based) models for the stress field emp…
Hydrogen-based direct reduction of multicomponent oxides: Insights from powder and pre-sintered precursors toward sustainable alloy design
Shiv Shankar, Barak Ratzker, Yan Ma +1
The co-reduction of metal oxide mixtures using hydrogen as a reductant in conjunction with compaction and sintering of the evolving metallic blends offers a promising alternative t…
Interpretable Machine Learning for High-Strength High-Entropy Alloy Design
Anurag Bajpai, Ziyuan Rao, Abhinav Dixit +2
High-entropy alloys (HEAs) are metallic materials with solid solutions stabilized by high mixing entropy. Some exhibit excellent strength, often accompanied by additional propertie…
Atomic motifs govern the decoration of grain boundaries by interstitial solutes
Xuyang Zhou, Ali Ahmadian, Baptiste Gault +4
Grain boundaries, the two-dimensional (2D) defects between differently oriented crystals, control mechanical and transport properties of materials. Our fundamental understanding of…
Parameter free quantitative analysis of atom probe data by correlation functions: Application to the precipitation in Al-Zn-Mg-Cu
Huan Zhao, Baptiste Gault, Dirk Ponge +2
Atom probe tomography enables precise quantification of the composition of second phase particles from their early stages, leading to improved understanding of the thermodynamic an…
Efficient and accurate simulations of deformable particles immersed in a fluid using a combined immersed boundary lattice Boltzmann finite element method
Timm Krüger, Fathollah Varnik, Dierk Raabe
The deformation of an initially spherical capsule, freely suspended in simple shear flow, can be computed analytically in the limit of small deformations [D. Barthes-Biesel, J. M.…
An atomic-scale view at Fe4N as hydrogen barrier material
Aleksander Albrecht, Sang Yoon Song, Chang-Gi Lee +9
Hydrogen, while a promising sustainable energy carrier, presents challenges such as the embrittlement of materials due to its ability to penetrate and weaken their crystal structur…
Shear stress in lattice Boltzmann simulations
Timm Krüger, Fathollah Varnik, Dierk Raabe
A thorough study of shear stress within the lattice Boltzmann method is provided. Via standard multiscale Chapman-Enskog expansion we investigate the dependence of the error in she…
Chemical Partitioning at Crystalline Defects in PtAu as a Pathway to Stabilize Electrocatalysts
Xuyang Zhou, Olga Kasian, Ting Luo +8
Dissolution of electrocatalysts during long-term and dynamic operation is a challenging problem in energy conversion and storage devices such as fuel cells and electrolyzers. To de…
Crossover from tumbling to tank-treading-like motion in dense simulated suspensions of red blood cells
Timm Krüger, Markus Gross, Dierk Raabe +1
Via computer simulations, we provide evidence that the shear rate induced red blood cell tumbling-to-tank-treading transition also occurs at quite high volume fractions, where coll…
Chemical heterogeneity enhances hydrogen resistance in high-strength steels
Binhan Sun, Wenjun Lu, Ran Ding +7
When H, the lightest, smallest and most abundant atom in the universe, makes its way into a high-strength alloy (>650 MPa), the material's load-bearing capacity is abruptly lost. T…
Magneto-electric Tuning of Pinning-Type Permanent Magnets through Atomic-Scale Engineering of Grain Boundaries
Xinglong Ye, Fengkai Yan, Lukas Schaefer +11
Pinning-type magnets maintaining high coercivity, i.e. the ability to sustain magnetization, at high temperature are at the core of thriving clean-energy technologies. Among these,…
Conditional spinodal decomposition in Li-Mg anodes for lithium metal batteries
Leonardo Shoji Aota, Aubin Leray, Yuqi Liu +14
The development of batteries with high energy density, short charging times and use of sustainable materials is critical for decarbonization. Magnesium (Mg)-based anodes for lithiu…
Topological passivation makes high strength alloys insensitive to hydrogen embrittlement
Huijie Cheng, Binhan Sun, Aochen Zhang +6
Infrastructure parts for a hydrogen (H) economy need alloys that are mechanically strong and at the same time resistant to the most dangerous and abrupt type of failure mode, namel…
CALPHAD-informed phase-field modeling of grain boundary microchemistry and precipitation in Al-Zn-Mg-Cu alloys
Chuanlai Liu, Alistair Garner, Huan Zhao +4
The grain boundary (GB) microchemistry and precipitation behaviour in high-strength Al-Zn-Mg-Cu alloys has an important influence on their mechanical and electrochemical properties…
Hydrogen trapping and embrittlement in high-strength Al-alloys
Huan Zhao, Poulami Chakraborty, Dirk Ponge +5
Ever more stringent regulations on greenhouse gas emissions from transportation motivate efforts to revisit materials used for vehicles. High-strength Al-alloys often used in aircr…
Comparative study of hydrogen embrittlement resistance between additively and conventionally manufactured austenitic stainless steels
Dong-Hyun Lee, Binhan Sun, Subin Lee +3
Hydrogen embrittlement in 304L (18wt.% Cr, 8-10wt.% Ni) austenitic stainless steel (ASS) fabricated by laser powder-bed-fusion (LPBF) was investigated by tensile testing after elec…
Atomic-scale grain boundary engineering to overcome hot-cracking in additively-manufactured superalloys
Paraskevas Kontis, Edouard Chauvet, Zirong Peng +9
There are still debates regarding the mechanisms that lead to hot cracking in parts build by additive manufacturing (AM) of non-weldable Ni-based superalloys. This lack of in-depth…
The fate of water in hydrogen-based iron oxide reduction
Ayman A. El-Zoka, Leigh T. Stephenson, Se-Ho Kim +2
Gas-solid reactions are cornerstones of many catalytic and redox processes that will underpin the energy and sustainability transition. The specific case of hydrogen-based iron oxi…
Teaching Solid Mechanics to Artificial Intelligence: a fast solver for heterogeneous solids
Jaber Rezaei Mianroodi, Nima H. Siboni, Dierk Raabe
We propose a deep neural network (DNN) as a fast surrogate model for local stress (and in principle strain) calculation in inhomogeneous non-linear material systems. We show that t…
Aging in Structural Changes of Amorphous Solids: A Study of First Passage Time and Persistence Time Distribution
Nima H. Siboni, Dierk Raabe, Fathollah Varnik
The time distribution of relaxation events in an aging system is investigated via molecular dynamics simulations. The focus is on the distribution functions of the first passage ti…
Protection of metal interfaces against hydrogen-assisted cracking
Guillaume Hachet, Shaolou Wei, Ali Tehranchi +8
Enabling a hydrogen economy requires the development of materials resistant to hydrogen embrittlement (HE). More than 100 years of research have led to several mechanisms and model…
Lossless Multi-Scale Constitutive Elastic Relations with Artificial Intelligence
Jaber Rezaei Mianroodi, Shahed Rezaei, Nima H. Siboni +2
The elastic properties of materials derive from their electronic and atomic nature. However, simulating bulk materials fully at these scales is not feasible, so that typically homo…
The relaxed-polar mechanism of locally optimal Cosserat rotations for an idealized nanoindentation and comparison with 3D-EBSD experiments
Andreas Fischle, Patrizio Neff, Dierk Raabe
The rotation arises as the unique orthogonal factor of the right polar decomposition of a given invertible matrix $F \…
Controlling Metastability through Annealing of High-Entropy Nanoalloy Electrocatalysts to Boost Performance towards the Oxygen Evolution Reaction
Varatharaja Nallathambi, Aneeta Jose Puthussery, Andrea M. Mingers +7
Low-cost transition metal high-entropy nanoalloys are emerging as sustainable alternatives to platinum group electrocatalysts. Synthesis conditions of single-phase solid solutions…
Development of an Atomic Cluster Expansion potential for iron and its oxides
Baptiste Bienvenu, Mira Todorova, Jörg Neugebauer +4
The combined structural and electronic complexity of iron oxides poses many challenges to atomistic modeling. To leverage limitations in terms of the accessible length and time sca…
Using Thermodynamics and Microstructure to Mitigate Overfitting in Pellet Reduction Models
Ãmer K. Büyükuslu, Fabrice Yang, Dierk Raabe +2
Direct reduction of iron using hydrogen-rich gas is rapidly emerging as a key strategy for green steel production. This process involves complex, multiscale phenomena, encompassing…
Mechanistic insights into hydrogen reduction of multicomponent oxides via in-situ high-energy X-ray diffraction
Shiv Shankar, Barak Ratzker, Claudio Pistidda +2
Co-reduction of multicomponent oxides with hydrogen provides a carbon-neutral approach toward sustainable alloy design. Herein, we investigate the hydrogen-based direct reduction,…
Multi-component chemo-mechanics based on transport relations for the chemical potential
Pratheek Shanthraj, Chuanlai Liu, Amirhassan Akbarian +2
A chemo-mechanical model for a finite-strain elasto-viscoplastic material containing multiple chemical components is formulated and an efficient numerical implementation is develop…
On the segregation of Re at dislocations in the γ' phase of Ni-based single crystal superalloys
Xiaoxiang Wu, Surendra Kumar Makineni, Paraskevas Kontis +4
We report evidence of Re and Mo segregation (up to 2.6 at.% and 1 at.%) along with Cr and Co to the dislocations inside of γ' precipitates in a second generation Ni-based single c…
Characterizing solute hydrogen and hydrides in pure and alloyed titanium at the atomic scale
Yanhong Chang, Andrew J. Breen, Zahra Tarzimoghadam +16
Ti has a high affinity for hydrogen and is a typical hydride formers. Ti-hydride are brittle phases which probably cause premature failure of Ti-alloys. Here, we used atom probe to…
Roadmap on Data-Centric Materials Science
Stefan Bauer, Peter Benner, Tristan Bereau +58
Science is and always has been based on data, but the terms "data-centric" and the "4th paradigm of" materials research indicate a radical change in how information is retrieved, h…
Phase-Field Modeling of Coupled Brittle-Ductile Fracture in Aluminum Alloys
Samad Vakili, Pratheek Shanthraj, Franz Roters +2
Fracture in aluminum alloys with precipitates involves at least two mechanisms, namely, ductile fracture of the aluminum-rich matrix and brittle fracture of the precipitates. In th…
Chemo-Mechanical Phase-Field Modeling of Iron Oxide Reduction with Hydrogen
Yang Bai, Jaber Rezaei Mianroodi, Yan Ma +3
The reduction of iron ore with carbon-carriers is one of the largest sources of greenhouse gas emissions in the industry, motivating global activities to replace the coke-based bla…
Constructing phase diagrams for defects by correlated atomic-scale characterization
Xuyang Zhou, Prince Mathews, Benjamin Berkels +10
Phase transformations and crystallographic defects are two essential tools to drive innovations in materials. Bulk materials design via tuning chemical compositions has been system…
Hierarchical nature of hydrogen-based direct reduction of iron oxides
Yan Ma, Isnaldi R. Souza Filho, Yang Bai +12
Fossil-free ironmaking is indispensable for reducing massive anthropogenic CO2 emissions in the steel industry. Hydrogen-based direct reduction (HyDR) is among the most attractive…
Influence of composition and precipitation evolution on damage at grain boundaries in a crept polycrystalline Ni-based superalloy
Paraskevas Kontis, Aleksander Kostka, Dierk Raabe +1
The microstructural and compositional evolution of intergranular carbides and borides prior to and after creep deformation at 850 C in a polycrystalline nickel-based supera…
On the spheroidized carbide dissolution and elemental partitioning in a high carbon bearing steel 100Cr6
Wenwen Song, Pyuck-Pa Choi, Gerhard Inden +3
We report on the characterization of high carbon bearing steel 100Cr6 using electron microscopy and atom probe tomography in combination with multi-component diffusion simulations…
Kinetically controlling surface atom arrangements in thermally robust, amorphous high-entropy alloy nanoparticles by solvent selection
Varatharaja Nallathambi, Se-Ho Kim, Baptiste Gault +3
The ability to tailor nanoscale surface atom arrangements through multi-elemental compositional control provides high-entropy nanoalloys with promising functional properties. Devel…