| 1. |
- Huang, Shuo, et al.
(author)
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Thermal Expansion, Elastic and Magnetic Properties of FeCoNiCu-Based High-Entropy Alloys Using First-Principle Theory
- 2017
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In: JOM. - : Springer. - 1047-4838 .- 1543-1851. ; 69:11, s. 2107-2112
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Journal article (peer-reviewed)abstract
- The effects of V, Cr, and Mn on the magnetic, elastic, and thermal properties of FeCoNiCu high-entropy alloy are studied by using the exact muffin-tin orbitals method in combination with the coherent potential approximation. The calculated lattice parameters and Curie temperatures in the face-centered-cubic structure are in line with the available experimental and theoretical data. A significant change in the magnetic behavior is revealed when adding equimolar V, Cr, and Mn to the host composition. The three independent single-crystal elastic constants are computed using a finite strain technique, and the polycrystalline elasticity parameters including shear modulus, Young's modulus, Pugh ratio, Poisson's ratio, and elastic anisotropy are derived and discussed. The effects of temperature on the structural parameters are determined by making use of the Debye-Gruneisen model. It is found that FeCoNiCuCr possesses a slightly larger thermal expansion coefficient than do the other alloys considered here.
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| 2. |
- Sun, Xun, 1992-
(author)
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Ab initio Investigation of Al-doped CrMnFeCoNi High-Entropy Alloys
- 2019
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Licentiate thesis (other academic/artistic)abstract
- High-entropy alloys (HEAs) represent a special group of solid solutions containing five or more principal elements. The new design strategy has attracted extensive attention from the materials science community. The design and development of HEAs with desired properties have become an important subject in materials science and technology. For understanding the basic properties of HEAs, here we investigate the magnetic properties, Curie temperatures, electronic structures, phase stabilities, and elastic properties of paramagnetic (PM) body-centered cubic (bcc) and face-centered cubic (fcc) AlxCrMnFeCoNi (0 ≤ x ≤ 5, in molar fraction) HEAs using the first-principles exact muffin-tin orbitals (EMTO) method in combination with the coherent potential approximation (CPA) for dealing with the chemical and magnetic disorder.Whenever possible, we compare the theoretical predictions to the available experimental data in order to verify our methodology. In addition, we make use of the previous theoretical investigations carried out on AlxCrFeCoNi HEAs to reveal and understand the role of Mn in the present HEAs. The theoretical lattice constants are found to increase with increasing x, which is in good agreement with the available experimental data. The magnetic transition temperature for the bcc structure strongly decreases with x, whereas that for the fcc structure shows a weak composition dependence. Within their own stability fields, both structures are predicted to be PM at ambient conditions. Upon Al addition, the crystal structure changes from fcc to bcc with a broad two-phase field region, in line with the observations. Bain path calculations suggest that within the duplex region both phases are dynamically stable.Comparison with available experimental data demonstrates that the employed approach describes accurately the elastic moduli of the present HEAs. The elastic parameters exhibit complex composition dependences, although the predicted lattice constants increase monotonously with Al addition. The elastic anisotropy is unusually high for both phases. The brittle/ductile transitions formulated in terms of Cauchy pressure and Pugh ratio become consistent only when the strong elastic anisotropy is accounted for. The negative Cauchy pressure of CrMnFeCoNi is found to be due to the relatively low bulk modulus and C12 elastic constant, which in turn are consistent with the relatively low cohesive energy. Our findings in combination with the experimental data suggest anomalous metallic character for the present HEAs system.The work and results presented in this thesis give a good background to go further and study the plasticity of AlxCrMnFeCoNi type of HEAs as a function of chemistry and temperature. This is a very challenging task and only a very careful pre-study concerning the phase stability, magnetism and elasticity can provide enough information to turn my plan regarding ab initio description of the thermo-plastic deformation mechanisms in AlxCrMnFeCoNi HEAs into a successful research.
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| 3. |
- Holmstrom, Erik, et al.
(author)
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High entropy alloys : Substituting for cobalt in cutting edge technology
- 2018
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In: APPLIED MATERIALS TODAY. - : Elsevier BV. - 2352-9407. ; 12, s. 322-329
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Journal article (peer-reviewed)abstract
- Cemented carbide, also known as hard metal, is one of the most outstanding composite engineering materials since its commercial introduction in the 1920s. The unique combination of strength, hardness and toughness makes cemented carbides highly versatile materials for the most demanding engineering applications. In their simplest form, these materials are composites of tungsten carbide (WC) grains that are cemented with a ductile metallic binder phase, typically cobalt. However, despite the superiority of Co as binder material, there is a long-standing need to find alternative binders due to serious health concerns that have haunted the industry for nearly 80 years. In the present study, we develop a new cemented carbide with a high entropy alloy binder phase (CoCrFeNi) from raw materials to a fully functional, coated and gradient-sintered cutting tool insert. The new hard metal with reduced Co content is designed by using first principles theory and the CALPHAD method. The cutting tool was made by pressing the new hard metal in a standard geometry, sintered to have a thin binder phase enriched surface zone, free from cubic carbides and coated with protective layers of Ti(C,N) and Al2O3. The resulting cutting insert was tested in a real machining operation and compared to a state-of-the-art reference that had Co as binder phase. The cutting tool made of the newly developed cemented carbide has an exceptionally high resistance against plastic deformation at all tested cutting speeds in the machining test, outperforming the reference insert, which shows a linear increase in edge depression when the cutting speed is increased. This result opens up the possibility to utilize the unique properties of high entropy alloys for industrial applications, in particular, as binder phase in new cemented carbides.
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| 4. |
- Dong, Zhihua, et al.
(author)
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Invariant plastic deformation mechanism in paramagnetic nickel-iron alloys
- 2021
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In: Proceedings of the National Academy of Sciences of the United States of America. - : Proceedings of the National Academy of Sciences. - 0027-8424 .- 1091-6490. ; 118:14
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Journal article (peer-reviewed)abstract
- The Invar anomaly is one of the most fascinating phenomena observed in magnetically ordered materials. Invariant thermal expansion and elastic properties have attracted substantial scientific attention and led to important technological solutions. By studying planar faults in the high-temperature magnetically disordered state of Ni1-cFec, here we disclose a completely different anomaly. An invariant plastic deformation mechanism is characterized by an unchanged stacking fault energy with temperature within wide concentration and temperature ranges. This anomaly emerges from the competing stability between the face-centered cubic and hexagonal close-packed structures and occurs in other paramagnetic or nonmagnetic systems whenever the structural balance exists. The present findings create a platform for tailoring high-temperature properties of technologically relevant materials toward plastic stability at elevated temperatures.
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| 5. |
- Huang, Shuo, et al.
(author)
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Strengthening Induced by MagnetoChemical Transition in Al-Doped Fe-Cr-Co-Ni High-Entropy Alloys
- 2018
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In: Physical Review Applied. - : American Physical Society. - 2331-7019. ; 10:6
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Journal article (peer-reviewed)abstract
- Alloys with adjustable mechanical performance are of fundamental interest in material designs. Here, we investigate the magnetic- and chemical-ordering behavior of the ferromagnetic Fe-Cr-Co-Ni-Al-x (1 <= x <= 2.5) high-entropy alloys with the help of first-principle alloy theory. The lattice constants and the single- and polycrystalline elastic parameters for partially ordered and random structures are considered. In contrast to the trend found for the completely disordered phase, we demonstrate that ordering driven primarily by Al results in an enhanced Young's modulus, especially at high-Al concentrations, which is in line with the observed increase of the hardness for systems with a body-centered-cubic underlying lattice. The results suggest that outstanding strength and ductility can be realized by proper control of the ordering level in single- and multiphase high-entropy alloys.
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| 6. |
- Li, Xiaoqing, et al.
(author)
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First-principles investigation of the micromechanical properties of fcc-hcp polymorphic high-entropy alloys
- 2018
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In: Scientific Reports. - : Nature Publishing Group. - 2045-2322. ; 8
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Journal article (peer-reviewed)abstract
- High-entropy alloys offer a promising alternative in several high-technology applications concerning functional, safety and health aspects. Many of these new alloys compete with traditional structural materials in terms of mechanical characteristics. Understanding and controlling their properties are of the outmost importance in order to find the best single-or multiphase solutions for specific uses. Here, we employ first-principles alloy theory to address the micro-mechanical properties of five polymorphic high-entropy alloys in their face-centered cubic (fcc) and hexagonal close-packed (hcp) phases. Using the calculated elastic parameters, we analyze the mechanical stability, elastic anisotropy, and reveal a strong correlation between the polycrystalline moduli and the average valence electron concentration. We investigate the ideal shear strength of two selected alloys under shear loading and show that the hcp phase possesses more than two times larger intrinsic strength than that of the fcc phase. The derived half-width of the dislocation core predicts a smaller Peierls barrier in the fcc phase confirming its increased ductility compared to the hcp one. The present theoretical findings explain a series of important observations made on dual-phase alloys and provide an atomic-level knowledge for an intelligent design of further high-entropy materials.
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| 7. |
- Schönecker, Stephan, et al.
(author)
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Harnessing elastic anisotropy to achieve low-modulus refractory high-entropy alloys for biomedical applications
- 2022
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In: Materials & design. - : Elsevier BV. - 0264-1275 .- 1873-4197. ; 215
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Journal article (peer-reviewed)abstract
- A high-priority target in the design of new metallic materials for load-bearing implant applications is the reduction of Young's modulus approximating that of cortical bone in the predominant loading direction. Here, we explore how directionally preferential bulk elastic properties of implant materials are achieved by harnessing elastic anisotropy. Specifically focusing on recently proposed biocompatible refractory high-entropy alloys (RHEAs) in the body-centered cubic structure, we conduct systematic densityfunctional theory calculations to investigate the single-crystal elastic properties of 21 Ti-containing RHEAs. Our results provide evidence that the valence electron count has a dominant influence on elastic anisotropy and crystal directions of low Young's modulus and high torsion modulus in the RHEAs. By means of modeling the orientation distribution function for crystallographic texture, we examine the effect of non-random texture on the anisotropic poly-crystalline Young's modulus and torsion modulus with varying texture sharpness. We adopt fiber textures that can result from rolling and distinct texture orientations that can form during rapid directional solidification. We discuss the potential for lowering Young's modulus in the RHEAs by using single crystals or textured aggregates. Furthermore, we prepare four of the theoretically considered alloys by arc-melting and report their lattice parameters, quasi isotropic Young's moduli, and Wickers hardnesses.
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| 8. |
- Sun, Xun, et al.
(author)
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Can experiment determine the stacking fault energy of metastable alloys?
- 2021
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In: Materials & design. - : Elsevier Ltd. - 0264-1275 .- 1873-4197. ; 199
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Journal article (peer-reviewed)abstract
- Stacking fault energy (SFE) plays an important role in deformation mechanisms and mechanical properties of face-centered cubic (fcc) metals and alloys. In many concentrated fcc alloys, the SFEs determined from density functional theory (DFT) calculations and experimental methods are found having opposite signs. Here, we show that the negative SFE by DFT reflects the thermodynamic instability of the fcc phase relative to the hexagonal close-packed one; while the experimentally determined SFEs are restricted to be positive by the models behind the indirect measurements. We argue that the common models underlying the experimental measurements of SFE fail in metastable alloys. In various concentrated solid solutions, we demonstrate that the SFEs obtained by DFT calculations correlate well with the primary deformation mechanisms observed experimentally, showing a better resolution than the experimentally measured SFEs. Furthermore, we believe that the negative SFE is important for understanding the abnormal behaviors of partial dislocations in metastable alloys under deformation. The present work advances the fundamental understanding of SFE and its relation to plastic deformations, and sheds light on future alloy design by physical metallurgy.
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| 9. |
- Werner, Konstantin V., et al.
(author)
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Reconciling experimental and theoretical stacking fault energies in face-centered cubic materials with the experimental twinning stress
- 2023
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In: Materialia. - : Elsevier BV. - 2589-1529. ; 27
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Journal article (peer-reviewed)abstract
- Stacking fault energy and twinning stress are thought to be closely correlated. All currently available models predict a monotonous decrease in twinning stress with decreasing stacking fault energy and depart from the assumption that the intrinsic stacking fault energy has a positive value. Opposite to this prediction, for mediumand high-entropy alloys the twinning stress was shown to increase with decreasing SFE. Additionally, for metastable materials, first principles methods predict negative intrinsic stacking fault energy values, whilst experimentally determined values are always positive. In the present communication, it is postulated that the twinning stress scaled by the Burgers vector bridges the difference between intrinsic and experimentally measured stacking fault energy. The assumption is tested for Cu-Al alloys, for pure metals and for medium- and high-entropy alloys and, for the first time, provides a consistent quantitative interpretation of data for both alloys with positive and negative stacking fault energy.
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| 10. |
- Xie, Ruiwen, et al.
(author)
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Quantum mechanics basis of quality control in hard metals
- 2019
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In: Acta Materialia. - : Acta Materialia Inc. - 1359-6454 .- 1873-2453. ; 169, s. 1-8
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Journal article (peer-reviewed)abstract
- Non-destructive and reliable quality control methods are a key aspect to designing, developing and manufacturing new materials for industrial applications and new technologies. The measurement of the magnetic saturation is one of such methods and it is conventionally employed in the cemented carbides industry. We present a general quantum mechanics based relation between the magnetic saturation and the components of the binder phase of cemented carbides, which can be directly employed as a quality control. To illustrate our results, we calculate the magnetic saturation of a binder phase, 85Ni15Fe binary alloy, using ab-initio methods and compare the theoretical predictions to the magnetic saturation measurements. We also analyse interface and segregation effects on the magnetic saturation by studying the electronic structure of the binder phase. The excellent agreement between calculations and measurements demonstrates the applicability of our method to any binder phase. Since the magnetic saturation is employed to ensure the quality of cemented carbides, the present method allows us to explore new materials for alternative binder phases efficiently.
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