Fritz Körmann

Fritz Körmann
Delft University of Technology, Max Planck Institute for Iron Research GmbH · MSE / CM

Dr. rer. nat.

About

98
Publications
30,692
Reads
How we measure 'reads'
A 'read' is counted each time someone views a publication summary (such as the title, abstract, and list of authors), clicks on a figure, or views or downloads the full-text. Learn more
3,225
Citations
Additional affiliations
May 2007 - April 2015
Max Planck Institute for Iron Research GmbH
Position
  • Researcher

Publications

Publications (98)
Preprint
Full-text available
High-entropy alloys are solid solutions of multiple principal elements, capable of reaching composition and feature regimes inaccessible for dilute materials. Discovering those with valuable properties, however, relies on serendipity, as thermodynamic alloy design rules alone often fail in high-dimensional composition spaces. Here, we propose an ac...
Article
Full-text available
Physical properties of ten single-phase FCC CrxMn20Fe20Co20Ni40-x high-entropy alloys (HEAs) were investigated for 0 ≤ x ≤ 26 at%. The lattice parameters of these alloys were nearly independent of composition while solidus temperatures increased linearly by ∼30 K as x increased from 0 to 26 at.%. For x ≥ 10 at.%, the alloys are not ferromagnetic be...
Article
High- and medium-entropy alloys (HEAs and MEAs) possess high solid-solution strength. Numerous investigations have been conducted on its impact on yield strength, however, there are limited reports regarding the relation between solid-solution strengthening and strain-hardening rate. In addition, no attempt has been made to account for the dislocat...
Article
Full-text available
Precipitation strengthening has been the basis of physical metallurgy since more than 100 years owing to its excellent strengthening effects. This approach generally employs coherent and nano-sized precipitates, as incoherent precipitates energetically become coarse due to their incompatibility with matrix and provide a negligible strengthening eff...
Article
An active learning approach to train machine-learning interatomic potentials (moment tensor potentials) for multicomponent alloys to ab initio data is presented. Employing this approach, the disordered body-centered cubic (bcc) TiZrHfTax system with varying Ta concentration is investigated via molecular dynamics simulations. Our results show a stro...
Article
Complex concentrated alloys (CCAs) are of growing interest due to their outstanding mechanical properties that exceed the property limits of conventional alloys. Whereas the superior properties is often attributed to severe lattice distortion, to date it is not clear what controls the lattice distortion and how it affects the mechanical properties...
Article
Besides revealing excellent mechanical properties, compositionally complex alloys are also very promising candidates for applications in heterogeneous catalysis. The opportunity provided by the tremendously large composition phase space to explore new materials and tune the materials properties in the materials design cycle is, however, intrinsical...
Article
Negative stacking fault energies (SFEs) are found in face-centered cubic high-entropy alloys with excellent mechanical properties, especially at low temperatures. Their roles remain elusive due to the lack of in situ observation of nanoscale deformation. Here, the polymorphism of Shockley partials is fully explored, assisted by a new method. We sho...
Article
Full-text available
The phase stability of a bcc AlNbTiV high-entropy alloy at elevated temperatures is studied using a combination of machine-learning interatomic potentials, first-principles calculations, and Monte Carlo simulations. The simulations reveal a B2 ordering below about 1700 K, mainly caused by a strong site preference of Al and Ti. A much weaker site pr...
Article
Multi-principal element alloys usually exhibit outstanding strength and toughness at cryogenic temperatures, especially in CrMnFeCoNi and CrCoNi alloys. These remarkable cryogenic properties are attributed to the occurrence of deformation twins, and it is envisaged that a reduced stacking fault energy (SFE) transforms the deformation mechanisms int...
Article
Full-text available
Since its first emergence in 2004, the high-entropy alloy (HEA) concept has aimed at stabilizing single-or dual-phase multi-element solid solutions through high mixing entropy. Here, this strategy is changed and renders such massive solid solutions metastable, to trigger spinodal decomposition for improving the alloys' magnetic properties. The moti...
Article
Full-text available
Recent experiments show that the chemical composition of body-centered cubic (bcc) refractory high entropy alloys (HEAs) can be tuned to enable transformation-induced plasticity (TRIP), which significantly improves the ductility of these alloys. This calls for an accurate and efficient method to map the structural stability as a function of composi...
Article
Full-text available
Concentrated solid solutions including the class of high entropy alloys (HEAs) have attracted enormous attention recently. Among these alloys a recently developed face-centered cubic (fcc) equiatomic VCoNi alloy revealed extraordinary high yield strength, exceeding previous high-strength fcc CrCoNi and FeCoNiCrMn alloys. Significant lattice distort...
Article
The field of atomistic simulations of multicomponent materials and high entropy alloys is progressing rapidly, with challenging problems stimulating new creative solutions. In this Perspective, we present three topics that emerged very recently and that we anticipate will determine the future direction of research of high entropy alloys: the usage...
Article
Full-text available
The interface method is a well established approach for predicting melting points of materials using interatomic potentials. However, applying the interface method is tedious and involves significant human intervention. The whole procedure involves several successive tasks: estimate a rough melting point, set up the interface structure, run molecul...
Article
Full-text available
The reactivity of the surface of multicomponent metals such as High Entropy Alloys (HEAs) is rapidly gaining importance for corrosion and catalytic applications, but the mechanisms of surface segregation in these complex materials are poorly understood. Here we investigate with ab initio calculations the segregation thermodynamics in the magnetic C...
Article
Full-text available
We apply the efficient two-optimized references thermodynamic integration using Langevin dynamics method [Phys. Rev. B 96, 224202 (2017)] to calculate highly accurate melting properties of Al and magnetic Ni from first principles. For Ni we carefully investigate the impact of magnetism on the liquid and solid free energies including longitudinal sp...
Article
Full-text available
High entropy alloys (HEAs) in the hexagonal close-packed (hcp) phase usually show poor mechanical properties. We demonstrate here, by use of ab initio simulations and detailed experimental investigations, that the mechanical properties can be improved by optimizing the microstructure. In particular we design a dual-phase HEA consisting of a body-ce...
Article
Full-text available
We reveal the impact of magnetic ordering on stacking fault energy (SFE) and its influence on the deformation mechanisms and mechanical properties in a class of nonequiatomic quinary Mn-containing compositional complex alloys or high entropy alloys (HEAs). By combining ab initio simulation and experimental validation, we demonstrate magnetic orderi...
Article
Full-text available
The lattice dynamics in magnetic materials, such as Fe depends on the degree of disorder of the atomic magnetic moments and the time scale of spin fluctuations. Using first-principles methods, we have studied this effect by determining the force constant matrix in two limits: (i) When spin fluctuations are much faster than the atom vibrations, thei...
Article
Full-text available
Local lattice distortions in a series of body-centered cubic alloys, including refractory high-entropy alloys, are investigated by means of atomic volumes, atomic charges, and atomic stresses defined by the Bader charge analysis based on first-principles calculations. Analyzing the extensive data sets, we find large distributions of these atomic pr...
Article
Full-text available
In conventional metallic materials, strength and ductility are mutually exclusive, referred to as strength-ductility trade-off. Here, we demonstrate an approach to improve the strength and ductility simultaneously by introducing micro-banding and the accumulation of a high density of dislocations in single-phase high-entropy alloys (HEAs). We prepa...
Article
We combined experimental investigations and theoretical calculations to unveil an abnormal magnetic behavior caused by addition of the nonmagnetic element Cu in face-centered-cubic FeNiCoMn-based high-entropy alloys (HEAs). Upon Cu addition, the probed HEAs show an increase of both Curie temperature and saturation magnetization in as-cast and homog...
Article
Full-text available
Density functional theory (DFT) calculations were performed on AlxCyCoFeMnNi multi-principal element alloys (MPEAs) to understand the influence of Al and C on the stacking-fault energy (SFE). C addition to CoFeMnNi resulted in increased SFE, while it decreased in Al-alloyed CoFeMnNi. For experimental verification, Al0.26CyCoFeMnNi with 0, 1.37 and...
Article
Full-text available
Recently, high-entropy alloys (HEAs) have attracted wide attention due to their extraordinary materials properties. A main challenge in identifying new HEAs is the lack of efficient approaches for exploring their huge compositional space. Ab initio calculations have emerged as a powerful approach that complements experiment. However, for multicompo...
Article
Interstitial alloying in CrMnFeCoNi-based high-entropy alloys is known to modify their mechanical properties. Specifically, strength can be increased due to interstitial solid-solution hardening, while simultaneously affecting ductility. In this paper, first-principles calculations are carried out to analyze the impact of interstitial C atoms on Cr...
Article
Recent developments in electrical transportation and renewable energies have significantly increased the demand of hard magnetic materials with a reduced critical rare-earth content, but with properties comparable to (Nd,Dy)-Fe-B permanent magnets. Though promising alternative compositions have been identified in high-throughput screenings, the the...
Article
To facilitate the understanding of Invar effects and design of FeNiCo-base Invar alloys characterized by low thermal expansion coefficient (TEC), we investigated the magnetic and thermal expansion behavior of an equiatomic prototype medium entropy alloy FeNiCo and a non-equiatomic (super Invar) Fe 63 Ni 32 Co 5 (at. %) reference alloy by means of e...
Article
Full-text available
The unique and unanticipated properties of multiple principal component alloys have reinvigorated the field of alloy design and drawn strong interest across scientific disciplines. The vast compositional parameter space makes these alloys a unique area of exploration by means of computational design. However, as of now a method to compute efficient...
Article
Full-text available
Quantitative and well-targeted design of modern alloys is extremely challenging due to their immense compositional space. When considering only 50 elements for compositional blending the number of possible alloys is practically infinite, as is the associated unexplored property realm. In this paper, we present a simple property-targeted quantitativ...
Preprint
A density-functional-theory based approach to efficiently compute numerically exact vibrational free energies - including anharmonicity - for chemically complex multicomponent alloys is developed. It is based on a combination of thermodynamic integration and a machine-learning potential. We demonstrate the performance of the approach by computing t...
Article
Full-text available
Multicomponent alloys with multiple principal elements including high entropy alloys (HEAs) and compositionally complex alloys (CCAs) are attracting rapidly growing attention. The endless possibilities to explore new alloys and the hope for better combinations of materials properties have stimulated a remarkable number of research works in the last...
Article
Full-text available
The temperature-dependent intrinsic stacking fault Gibbs energy is computed based on highly converged density-functional-theory (DFT) calculations for the three prototype face-centered cubic metals Al, Cu, and Ni. All relevant temperature-dependent contributions are considered including electronic, vibrational, magnetic, and explicit anharmonic Gib...
Preprint
Recently, high-entropy alloys (HEAs) attracted wide attention due to their extraordinary materials properties. A main challenge in identifying new HEAs is the lack of efficient approaches for exploring their huge compositional space. Ab initio calculations have emerged as a powerful approach that complements experiment. However, for multicomponent...
Article
Full-text available
Medium and high entropy alloys (MEAs and HEAs) based on 3d transition metals, such as face-centered cubic (fcc) CrCoNi and CrMnFeCoNi alloys, reveal remarkable mechanical properties. The stacking fault energy (SFE) is one of the key ingredients that controls the underlying deformation mechanism and hence the mechanical performance of materials. Pre...
Article
Full-text available
Quantum-mechanical calculations are used to determine the temperature dependence of the Gibbs energy of vacancy formation in nickel. Existing data reveal a discrepancy between the high-temperature estimates from experiments and low-temperature approximations from density functional theory. Our finite-temperature calculations—which include the effec...
Article
Full-text available
A first-principles-based method for computing phonons of magnetic random solid solutions including thermal magnetic fluctuations is developed. The method takes fluctuations of force constants (FCs) due to magnetic excitations as well as due to chemical disorder into account. The developed approach correctly predicts the experimentally observed unus...
Article
We study the mutual coupling of spin fluctuations and lattice vibrations in paramagnetic CrN by combining atomistic spin dynamics and ab initio molecular dynamics. The two degrees of freedom are dynamically coupled leading to non-adiabatic effects. Those effects suppress the phonon life times at low temperature compared to an adiabatic approach. Th...
Article
Doping with Co and Fe is a promising strategy to enhance the performance of Ni-Mn-based magnetocaloric materials. We investigate here the impact of these two elements on the magnetic properties and the martensitic transformations in Mn-rich Ni-Mn-Al Heusler alloy. Based on ab initio ground-state energies, we explain the martensitic transformation t...
Article
Synthetic pentlandite (Fe4.5Ni4.5S8) is a promising electrocatalyst for hydrogen evolution, demonstrating high current densities, low overpotential and remarkable stability in bulk form. The depletion of sulfur from the surface of this catalyst during the electrochemical reaction has been proposed to be beneficial for its catalytic performance, but...
Article
We introduce a new class of high-entropy alloys (HEAs), i.e., quinary (five-component) dual-phase (DP) HEAs revealing transformation-induced plasticity (TRIP), designed by using a quantum mechanically based and experimentally validated approach. Ab initio simulations of thermodynamic phase stabilities of Co20Cr20Fe40-xMn20Nix (x = 0–20 at. %) HEAs...
Article
Full-text available
Refractory high entropy alloys feature outstanding properties making them a promising materials class for next-generation high-temperature applications. At high temperatures, materials properties are strongly affected by lattice vibrations (phonons). Phonons critically influence thermal stability, thermodynamic and elastic properties, as well as th...
Article
Full-text available
Multi-principle element alloys have enormous potential, but their exploration suffers from the tremendously large range of configurations. In the last decade such alloys have been designed with a focus on random solid solutions. Here we apply an experimentally verified, combined thermodynamic and first-principles design strategy to reverse the trad...
Article
Full-text available
Free energies of bulk materials are nowadays routinely computed by density functional theory. In particular for metals, electronic excitations can significantly contribute to the free energy. For an ideal static lattice, this contribution can be obtained at low computational cost, e.g., from the electronic density of states derived at T=0 K or by u...
Article
Modernmaterials science increasingly advances via a knowledge-based development rather than a trial- and-error procedure. Gathering large amounts of data and getting deep understanding of non-trivial relationships between synthesis of materials, their structure and properties is experimentally a tedious work. Here, theoretical modeling plays a vita...
Article
Full-text available
Lattice distortions constitute one of the main features characterizing high entropy alloys. Local lattice distortions have, however, only rarely been investigated in these multi-component alloys. We, therefore, employ a combined theoretical electronic structure and experimental approach to study the atomistic distortions in the FeCoNiCrMn high entr...
Article
Full-text available
Lattice distortions constitute one of the main features characterizing high entropy alloys. Local lattice distortions have, however, only rarely been investigated in these multi-component alloys. We, therefore, employ a combined theoretical electronic structure and experimental approach to study the atomistic distortions in the FeCoNiCrMn high entr...
Article
Full-text available
Refractory high entropy alloys (HEA), such as BCC NbMoTaW, represent a promising materials class for next-generation high-temperature applications, due to their extraordinary mechanical properties. A characteristic feature of HEAs is the formation of single-phase solid solutions. For BCC NbMoTaW, recent computational studies revealed, however, a B2...
Article
We reveal that in a prototypical bcc high-entropy alloy NbMoTaW chemical interactions are long ranged and highly frustrated. We show that this is the reason that bcc solid solutions in NbMoTaW can persist to low temperatures. The ab initio-computed long-ranged interactions strongly impact characteristic thermodynamic properties and ordering tempera...
Article
Full-text available
We study the impact of lattice vibrations on magnetic and electronic properties of paramagnetic bcc and fcc iron at finite temperature, employing the disordered local moments molecular dynamics (DLM-MD) method. Vibrations strongly affect the distribution of local magnetic moments at finite temperature, which in turn correlates with the local atomic...
Article
The spin-space averaging formalism is applied to compute atomic forces and phonon spectra for magnetically excited states of fcc nickel. Transverse and longitudinal magnetic fluctuations are taken into account by a combination of magnetic special quasi random structures and constrained spin-density-functional theory. It turns out that for fcc Ni in...
Article
Partitioning of Cr and Si between cementite and ferrite was investigated by first-principles thermodynamics taking into account vibrational, electronic, and magnetic Gibbs energy contributions. At finite temperatures, these contributions lower the partitioning Gibbs energy and compete with the configurational entropy, which favors impurity segregat...
Article
The quaternary Q phase is an important precipitate phase in the Al-Cu-Mg-Si alloy system and its accurate thermodynamic description is crucial for further tailoring this material class for light-weight structural applications. In order to achieve an improved thermochemical parameter set of this phase, we used a combination of experimental measureme...
Article
We investigate the thermodynamic properties of the prototype equi-atomic high entropy alloy (HEA) CoCrFeMnNi by using finite-temperature ab initio methods. All relevant free energy contributions are considered for the hcp, fcc, and bcc structures, including electronic, vibrational, and magnetic excitations. We predict the paramagnetic fcc phase to...
Article
Full-text available
The critical temperature and saturation magnetization for four- and five-component FCC transition metal alloys are predicted using a formalism that combines density functional theory and a magnetic mean-field model. Our theoretical results are in excellent agreement with experimental data presented in both this work and in the literature. The gener...
Article
Within this article we highlight recent advances in the modeling of magnetic contributions to the finite temperature phase stability of structural materials. A key quantity in this context is the specific heat capacity , since it provides a sensitive link to thermophysical and calorimetric experiments and to established thermodynamic databases. For...
Conference Paper
Aluminum-based alloys that contain Mg, Si and Cu belong to the most promising materials in automotive and aircraft engineering. To achieve their best mechanical characteristics via heat treatment, a precise knowledge of their precipitation properties is essential. The Q phase is a ubiquitous quaternary precipitate in these alloys. Despite its impor...