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Keywords = Ni-Cr-Mo phase diagram

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26 pages, 17451 KiB  
Article
The Effect of Long-Term Aging on the Mechanical Properties of Corrosion-Resistant Nickel-Based Alloys for Their Application in Nuclear Technologies
by Alfiya F. Gibadullina, Vladislav A. Khotinov, Maxim S. Karabanalov and Ilya B. Polovov
Appl. Sci. 2025, 15(11), 6133; https://doi.org/10.3390/app15116133 - 29 May 2025
Viewed by 398
Abstract
The short-term mechanical properties of commercial corrosion-resistant nickel alloys based on Ni-Cr (Hastelloy® G-35® or UNS N06035), Ni-Mo (Hastelloy® B-3® or UNS N10675), and Ni-Cr-Mo (VDM® Alloy C-4 or UNS N06455, VDM® Alloy 59 or UNS N06059, [...] Read more.
The short-term mechanical properties of commercial corrosion-resistant nickel alloys based on Ni-Cr (Hastelloy® G-35® or UNS N06035), Ni-Mo (Hastelloy® B-3® or UNS N10675), and Ni-Cr-Mo (VDM® Alloy C-4 or UNS N06455, VDM® Alloy 59 or UNS N06059, and KhN62M-VI) systems were analyzed in the as-received state and after long-term (up to 5000 h) aging at 500–700 °C. All alloys exhibited moderate strength and high ductility in the as-received state. Under the influence of high temperatures, these alloys showed a tendency toward the decomposition of Ni-based FCC solid solutions and a change in mechanical properties. It was shown that the difference in chromium and molybdenum content in Ni-Cr-Mo alloys leads to the formation of secondary phases of various composition and morphology, which had varied influence on the short-term mechanical properties of the materials. Grain boundary precipitates had a negligible effect on the strength properties of the investigated alloys, while intragranular precipitates embrittled nickel-based alloys, reducing their possible application at high temperatures. Full article
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12 pages, 7036 KiB  
Article
Experimental Investigation of the Effect of NiCrTi Coating on the Ash Condensation Characteristics of High-Alkali Coals
by Quan Liang, Lina Hu and Qiheng Ding
Coatings 2024, 14(12), 1594; https://doi.org/10.3390/coatings14121594 - 19 Dec 2024
Viewed by 982
Abstract
To investigate the effect of NiCrTi coating on the ash condensation characteristics of high-alkali coal in Xinjiang South Mine, we first built an experimental rig for high-alkali-coal flue gas condensation and carried out experimental research on high-alkali-coal flue gas condensation. Physicochemical characterization of [...] Read more.
To investigate the effect of NiCrTi coating on the ash condensation characteristics of high-alkali coal in Xinjiang South Mine, we first built an experimental rig for high-alkali-coal flue gas condensation and carried out experimental research on high-alkali-coal flue gas condensation. Physicochemical characterization of the initial layer of the ash deposit (initial deposit) condensation products was also carried out using XRD, SEM, and EDX. Finally, the priority of products generated on the surface of NiCrTi coating and the three-phase diagram of Na2O-SiO2-Al2O3 were analyzed by using FactSage 8.3 thermodynamic software. The results show that the condensation products in the initial deposits layer of 15CrMo alloy contain other sodium salts, such as sodium feldspar (NaAlSi3O8), NaCl, and Na2SO4, and that other protective oxides, such as Cr2O3, NiCr2O4, and TiO2, are formed on the surface of the NiCrTi coating. At the same time, the condensation experiment allows the fouling phase to be divided into four parts. Secondly, it was found that the densely flaky particles on the surface of NiCrTi coatings not only have excellent anti-fouling properties but also can effectively inhibit the penetration of other elements such as S. Finally, the reaction priority of protective oxides on NiCrTi coatings was calculated by FactSage 8.3 and found to have the following order: NiCr2O4 > Cr2O3 > TiO2. The results of this paper provide theoretical support for the development of anti-staining NiCrTi coatings. Full article
(This article belongs to the Section Corrosion, Wear and Erosion)
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16 pages, 8605 KiB  
Article
Corrosion Resistance and Mechanical Properties of Cr-Rich 316 Stainless Steel Coatings Fabricated by the TIG Process Using Flux-Cored Wires
by Peng Zhang, Huaian Jian, Lairong Yin, Jian Liu, Zhihai Cai and Yonggang Tong
Molecules 2024, 29(8), 1785; https://doi.org/10.3390/molecules29081785 - 14 Apr 2024
Cited by 4 | Viewed by 2022
Abstract
Arc welded 316 stainless steel coatings with flux-cored wires are very promising for marine service environments due to their low cost, high efficiency, and satisfactory performance, while they suffers from Cr dilution during the preparation process. Herein, based on the consideration of increasing [...] Read more.
Arc welded 316 stainless steel coatings with flux-cored wires are very promising for marine service environments due to their low cost, high efficiency, and satisfactory performance, while they suffers from Cr dilution during the preparation process. Herein, based on the consideration of increasing the Cr content and ensuring the same value of the Cr/Ni equivalence ratio (Creq/Nieq), 316-modified flux-cored wires, 316F (19Cr-12Ni-3Mo) and 316G (22Cr-14Ni-3Mo), were designed under the guidance of a Schaeffler diagram for the improvement of the electrochemical and mechanical properties of 316 stainless steel coatings. The designed flux-cored wires were welded into a three-layer cladding by the tungsten inert gas welding (TIG) process, and the microstructure, corrosion resistance, and mechanical properties of the claddings were investigated. The results showed that 316F and 316G consist of γ-Fe (austenite) and a small portion of δ-Fe (ferrite) as the Creq/Nieq is approximately 1.5. However, due to the higher value of the equivalent Cr content (ECC), 316G has an additional intermetallic phase (σ), which precipitates as a strengthening phase at grain boundaries, significantly increasing the tensile and yield strength of 316G but reducing its plasticity. In addition, the corrosion current density (icorr) and pitting potential (Eb) for 316G are 0.20447 μA·cm−2 and 0.634 V, respectively, while the values for 316F are 0.32117 μA·cm−2 and 0.603 V, respectively, indicating that 316G has better anti-corrosion performance. Full article
(This article belongs to the Section Electrochemistry)
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19 pages, 4765 KiB  
Article
Design and Optimization of Heat Treatment Process Parameters for High-Molybdenum-Vanadium High-Speed Steel for Rolls
by Jibing Chen, Yanfeng Liu, Yujie Wang, Rong Xu, Qianyu Shi, Junsheng Chen and Yiping Wu
Materials 2023, 16(22), 7103; https://doi.org/10.3390/ma16227103 - 9 Nov 2023
Cited by 7 | Viewed by 2159
Abstract
High-molybdenum-vanadium high-speed steel is a new type of high-hardenability tool steel with excellent wear resistance, castability, and high-temperature red hardness. This paper proposes a composition design of high-molybdenum-vanadium high-speed steel for rolls, and its specific chemical composition is as follows (wt.%): C2%, Mo7.0%, [...] Read more.
High-molybdenum-vanadium high-speed steel is a new type of high-hardenability tool steel with excellent wear resistance, castability, and high-temperature red hardness. This paper proposes a composition design of high-molybdenum-vanadium high-speed steel for rolls, and its specific chemical composition is as follows (wt.%): C2%, Mo7.0%, V7.0%, Si0.3%, Mn0.3%, Ni0.4%, Cr3.0%, and the rest of the iron. This design is characterized by the increase in molybdenum and vanadium in high-speed steel to replace traditional high-speed steel rolls with the tungsten element in order to reduce the heavy elements’ tungsten-specific gravity segregation caused by centrifugal casting so that the roll performance is uniform and the stability of use is improved. JMatPro (version 7.0) simulation software is used for the composition design of high-molybdenum-vanadium high-speed steel. The phase composition diagram is analyzed under different temperatures. The content of different phases of the organization in different temperatures is also studied. The martensitic transformation temperature and different tempering temperatures with the different types of compounds and grain sizes are calculated. The process parameters of heat treatment of high-molybdenum-vanadium high-speed steel are optimized. The selection of carbon content and the temperature of M50 are calculated and optimized, and the results show that the range of pouring temperatures, quenching temperatures, annealing temperatures, and tempering temperatures are 1360~1410 °C, 1190~1200 °C, 818~838 °C, and 550~600 °C, respectively. Scanning electron microscope (SEM) analysis of the samples obtained by using the above heat treatment parameters is consistent with the simulation results, which indicates that the simulation has important reference significance for guiding the actual production. Full article
(This article belongs to the Special Issue Precision Manufacturing of Advanced Alloys and Composites)
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19 pages, 16020 KiB  
Article
Microstructure Evolution at Ni/Fe Interface in Dissimilar Metal Weld between Ferritic Steel and Austenitic Stainless Steel
by Xiaogang Li, Junfeng Nie, Xin Wang, Kejian Li and Haiquan Zhang
Materials 2023, 16(18), 6294; https://doi.org/10.3390/ma16186294 - 20 Sep 2023
Cited by 3 | Viewed by 1782
Abstract
The formation and evolution of microstructures at the Ni/Fe interface in dissimilar metal weld (DMW) between ferritic steel and austenitic stainless steel were investigated. Layered martensitic structures were noted at the nickel-based weld metal/12Cr2MoWVTiB steel interface after welding and post-weld heat treatment (PWHT). [...] Read more.
The formation and evolution of microstructures at the Ni/Fe interface in dissimilar metal weld (DMW) between ferritic steel and austenitic stainless steel were investigated. Layered martensitic structures were noted at the nickel-based weld metal/12Cr2MoWVTiB steel interface after welding and post-weld heat treatment (PWHT). The formation of the interfacial martensite layer during welding was clarified and its evolution during PWHT was discussed by means of scanning electron microscopy (SEM), electron backscatter diffraction (EBSD), electron probe microanalysis (EPMA), focused ion beam (FIB), transmission electron microscopy (TEM), energy dispersive X-ray (EDX), transmission kikuchi diffraction (TKD), phase diagrams, and theoretical analysis. In as-welded DMW, the Ni/Fe interface structures consisted of the BCC quenched martensite layer and the FCC partially mixed zone (PMZ), which was the result of inhomogeneous solid phase transformation due to the chemical composition gradient. During the PWHT process, the BCC interfacial microstructure further evolved to a double-layered structure of tempered martensite and quenched martensite newly formed by local re-austenitization and austenite–martensite transformation. These types of martensitic structures induced inhomogeneous hardness distribution near the Ni/Fe interface, aggravating the mismatch of interfacial mechanical properties, which was a potential factor contributing to the degradation and failure of DMW. Full article
(This article belongs to the Special Issue Physical Metallurgy of Metals and Alloys II)
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13 pages, 4479 KiB  
Article
Systematic Development of Eutectic High Entropy Alloys by Thermodynamic Modeling and Experimentation: An Example of the CoCrFeNi-Mo System
by Muhammad Mukarram, M. Awais Munir, Mohammad Mujahid and Khurram Yaqoob
Metals 2021, 11(9), 1484; https://doi.org/10.3390/met11091484 - 18 Sep 2021
Cited by 17 | Viewed by 3670
Abstract
Face centered cubic (FCC) high-entropy alloys (HEA) exhibit excellent ductility while body centered cubic (BCC) HEAs are characterized by high strength. Development of fine two-phase eutectic microstructure (consisting of a tough phase such as fcc and a hard phase such as bcc/intermetallic) can [...] Read more.
Face centered cubic (FCC) high-entropy alloys (HEA) exhibit excellent ductility while body centered cubic (BCC) HEAs are characterized by high strength. Development of fine two-phase eutectic microstructure (consisting of a tough phase such as fcc and a hard phase such as bcc/intermetallic) can help in obtaining an extraordinary combination of strength and ductility in HEAs. Designing eutectic high entropy alloys is an extremely difficult task for which different empirical and non-empirical methods have been previously tried. In the present study, the possibility of developing a eutectic microstructure by the addition of Mo to CoCrFeNi was evaluated by calculation of the pseudo-binary phase diagram. Experimental results validated the presence of eutectic reaction in the calculated phase diagrams; however, small changes in the calculated phase diagrams were proposed. It has been shown that calculated pseudo-binary phase diagrams can provide a very good starting point for the development of eutectic HEAs and help in exponentially reducing the amount of experimental effort that may be required otherwise. Eutectic mixture consisting of FCC (A2) phase and intermetallic phases (σ and μ) was successfully obtained by the addition of Mo to the CoCrFeNi system. The development of the eutectic microstructure showed a profound effect on the mechanical properties. Hardness of the samples increased from 150 HV for CoCrFeNiMo0.1 to 425.5 HV for CoCrFeNiMo1.0, whereas yield strength increased from around 218 MPa for CoCrFeNiMo0.1 to around 1100 MPa for CoCrFeNiMo1.0. Full article
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12 pages, 4111 KiB  
Article
Reductions of Intergranular Corrosion Resistance and Wear Resistance in a Ni-Cr-Mo-Based Superalloy by Aging-Treatment-Induced Precipitation
by Pengyan Zhang, Chi Zhang, Xiaoguang Zhou and Zhenyi Huang
Metals 2021, 11(8), 1329; https://doi.org/10.3390/met11081329 - 23 Aug 2021
Cited by 1 | Viewed by 2690
Abstract
Ni-Cr-Mo-based superalloy is widely used as a key component in many critical environments. To ensure that the manufacturing process does not impact the long-term service performance of these components, the aging precipitation behavior at different temperatures and its effect on intergranular corrosion (IGC) [...] Read more.
Ni-Cr-Mo-based superalloy is widely used as a key component in many critical environments. To ensure that the manufacturing process does not impact the long-term service performance of these components, the aging precipitation behavior at different temperatures and its effect on intergranular corrosion (IGC) resistance and wear resistance of a Ni-Cr-Mo-based C276 superalloy were investigated. The equilibrium phase diagram was calculated first using thermodynamic software to confirm the potential phases. Carbides of M6C were found to be formed at grain boundaries after aging at 800–850 °C for short-term treatment. The other two phases (μ phase and P phase) indicated in the phase diagram were not observed for the samples after aging treatment up to 15 h. Furthermore, double loop electrochemical potentiokinetic reactivation (DL-EPR) tests were conducted to examine the IGC resistance. The degree of sensitization increased with the aging time and severe corrosion was found to occur at grain boundaries. For the first time, the influence of aging treatment on the wear behavior of this superalloy has been specifically studied. Concerning the hot processing of Ni-Cr-Mo-based C276 superalloy, these results indicate the importance of avoiding high-temperature heat treatment for long periods. Full article
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21 pages, 47300 KiB  
Article
Non- and Quasi-Equilibrium Multi-Phase Field Methods Coupled with CALPHAD Database for Rapid-Solidification Microstructural Evolution in Laser Powder Bed Additive Manufacturing Condition
by Sukeharu Nomoto, Masahito Segawa and Makoto Watanabe
Metals 2021, 11(4), 626; https://doi.org/10.3390/met11040626 - 13 Apr 2021
Cited by 18 | Viewed by 4406
Abstract
A solidification microstructure is formed under high cooling rates and temperature gradients in powder-based additive manufacturing. In this study, a non-equilibrium multi-phase field method (MPFM), based on a finite interface dissipation model, coupled with the Calculation of Phase Diagram (CALPHAD) database, was developed [...] Read more.
A solidification microstructure is formed under high cooling rates and temperature gradients in powder-based additive manufacturing. In this study, a non-equilibrium multi-phase field method (MPFM), based on a finite interface dissipation model, coupled with the Calculation of Phase Diagram (CALPHAD) database, was developed for a multicomponent Ni alloy. A quasi-equilibrium MPFM was also developed for comparison. Two-dimensional equiaxed microstructural evolution for the Ni (Bal.)-Al-Co-Cr-Mo-Ta-Ti-W-C alloy was performed at various cooling rates. The temperature-γ fraction profiles obtained under 105 K/s using non- and quasi-equilibrium MPFMs were in good agreement with each other. Over 106 K/s, the differences between the non- and quasi-equilibrium methods grew as the cooling rate increased. The non-equilibrium solidification was strengthened over a cooling rate of 106 K/s. Columnar-solidification microstructural evolution was performed at cooling rates of 5 × 105 K/s to 1 × 107 K/s at various temperature gradient values under a constant interface velocity (0.1 m/s). The results show that, as the cooling rate increased, the cell space decreased in both methods, and the non-equilibrium MPFM was verified by comparing with the quasi-equilibrium MPFM. Our results show that the non-equilibrium MPFM showed the ability to simulate the solidification microstructure in powder bed fusion additive manufacturing. Full article
(This article belongs to the Special Issue Simulation of Microstructure Evolution in Additive Manufacturing)
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12 pages, 6668 KiB  
Article
Continuous Cooling Transformation Behaviour and Bainite Transformation Kinetics of 23CrNi3Mo Carburised Steel
by Wenjun Song, Min Lei, Mingpan Wan and Chaowen Huang
Metals 2021, 11(1), 48; https://doi.org/10.3390/met11010048 - 28 Dec 2020
Cited by 9 | Viewed by 3302
Abstract
In this study, the phase transformation behaviour of the carburised layer and the matrix of 23CrNi3Mo steel was comparatively investigated by constructing continuous cooling transformation (CCT) diagram, determining the volume fraction of retained austenite (RA) and plotting dilatometric curves. The results indicated that [...] Read more.
In this study, the phase transformation behaviour of the carburised layer and the matrix of 23CrNi3Mo steel was comparatively investigated by constructing continuous cooling transformation (CCT) diagram, determining the volume fraction of retained austenite (RA) and plotting dilatometric curves. The results indicated that Austenite formation start temperature (Ac1) and Austenite formation finish temperature (Ac3) of the carburised layer decreased compared to the matrix, and the critical cooling rate (0.05 °C/s) of martensite transformation is significantly lower than that (0.8 °C/s) of the matrix. The main products of phase transformation in both the carburised layer and the matrix were martensite and bainite microstructures. Moreover, an increase in carbon content resulted in the formation of lamellar martensite in the carburised layer, whereas the martensite in the matrix was still lath. Furthermore, the volume fraction of RA in the carburised layer was higher than that in the matrix. Moreover, the bainite transformation kinetics of the 23CrNi3Mo steel matrix during the continuous cooling process indicated that the mian mechanism of bainite transformation of the 23CrNi3Mo steel matrix is two-dimensional growth and one-dimensional growth. Full article
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20 pages, 10478 KiB  
Article
Effects of Austenitization Temperature and Pre-Deformation on CCT Diagrams of 23MnNiCrMo5-3 Steel
by Ivo Schindler, Rostislav Kawulok, Petr Opěla, Petr Kawulok, Stanislav Rusz, Jaroslav Sojka, Michal Sauer, Horymír Navrátil and Lukáš Pindor
Materials 2020, 13(22), 5116; https://doi.org/10.3390/ma13225116 - 13 Nov 2020
Cited by 10 | Viewed by 2679
Abstract
The combined effect of deformation temperature and strain value on the continuous cooling transformation (CCT) diagram of low-alloy steel with 0.23% C, 1.17% Mn, 0.79% Ni, 0.44% Cr, and 0.22% Mo was studied. The deformation temperature (identical to the austenitization temperature) was in [...] Read more.
The combined effect of deformation temperature and strain value on the continuous cooling transformation (CCT) diagram of low-alloy steel with 0.23% C, 1.17% Mn, 0.79% Ni, 0.44% Cr, and 0.22% Mo was studied. The deformation temperature (identical to the austenitization temperature) was in the range suitable for the wire rolling mill. The applied compressive deformation corresponded to the true strain values in an unusually wide range. Based on the dilatometric tests and metallographic analyses, a total of five different CCT diagrams were constructed. Pre-deformation corresponding to the true strain of 0.35 or even 1.0 had no clear effect on the austenite decomposition kinetics at the austenitization temperature of 880 °C. During the long-lasting cooling, recrystallization and probably coarsening of the new austenitic grains occurred, which almost eliminated the influence of pre-deformation on the temperatures of the diffusion-controlled phase transformations. Decreasing the deformation temperature to 830 °C led to the significant acceleration of the austenite → ferrite and austenite → pearlite transformations due to the applied strain of 1.0 only in the region of the cooling rate between 3 and 35 °C·s−1. The kinetics of the bainitic or martensitic transformation remained practically unaffected by the pre-deformation. The acceleration of the diffusion-controlled phase transformations resulted from the formation of an austenitic microstructure with a mean grain size of about 4 µm. As the analysis of the stress–strain curves showed, the grain refinement was carried out by dynamic and metadynamic recrystallization. At low cooling rates, the effect of plastic deformation on the kinetics of phase transformations was indistinct. Full article
(This article belongs to the Special Issue Hot Deformation and Microstructure Evolution of Metallic Materials)
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13 pages, 7091 KiB  
Article
Design for Novel Hot-Work Die Steel by Thermodynamic Calculation and Microstructural Examination
by Zunjun Zhang, Jishan Zhang, Zhihao Yao, Guoliang Xie, Yong Lian, Minyu Ma, Chao Zhao and Jinfeng Huang
Metals 2019, 9(7), 805; https://doi.org/10.3390/met9070805 - 22 Jul 2019
Cited by 11 | Viewed by 3417
Abstract
In this paper, a new type of hot-work die steel with excellent high-temperature mechanical properties at 700 °C was designed based on the traditional 25Cr3Mo3NiNb steel with the help of Thermo-calc software. The effects of C, Cr, Mo, W and V on the [...] Read more.
In this paper, a new type of hot-work die steel with excellent high-temperature mechanical properties at 700 °C was designed based on the traditional 25Cr3Mo3NiNb steel with the help of Thermo-calc software. The effects of C, Cr, Mo, W and V on the types and mass fractions of carbides were studied. Phase diagram calculation revealed that with the increase of V and W contents and the decrease of Cr content, the precipitation temperature and the mass fraction of M23C6 carbides decreased. Meanwhile, the mass fraction of MC carbides increased as the Mo content decreased. Based on the thermodynamic calculation, new material 25Cr3Mo2NiWVNb steel was designed. Compared to the 25Cr3Mo3NiNb steel, more finely dispersed MC and M2C carbides with high thermal stability, as well as fewer M23C6 carbides with low thermal stability, were precipitated in the new steel. The high-temperature tensile showed that the new steel showed high thermal stability and strength even at 700 °C. The high-temperature strengthening effect might be ascribed to the fine and stable nano-scale MC and M2C carbides which precipitated during tempering. Full article
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11 pages, 2098 KiB  
Article
Chemical Component Optimization Based on Thermodynamic Calculation of Fe-1.93Mn-0.07Ni-1.96Cr-0.35Mo Ultra-High Strength Steel
by Yongli Chen, Xuejiao Zhou and Jianguo Huang
Materials 2019, 12(1), 65; https://doi.org/10.3390/ma12010065 - 25 Dec 2018
Cited by 2 | Viewed by 3343
Abstract
Due to the complex composition and high proportion of alloys in traditional ultra-high-strength steel, the dilemma caused by ultra-high strength and low toughness in casting and forging forming processes requiring subsequent heat treatment can be mitigated with an efficient and economical rolling process. [...] Read more.
Due to the complex composition and high proportion of alloys in traditional ultra-high-strength steel, the dilemma caused by ultra-high strength and low toughness in casting and forging forming processes requiring subsequent heat treatment can be mitigated with an efficient and economical rolling process. In this work, a thermodynamic model is proposed to calculate the change in the mechanical response due to the thermal contribution based on alloy phase diagrams. The influence of alloy content on precision laws was analyzed, and the chemical component was optimized. A verification simulation without real experiment was conducted to study the potential and limitations of the alloy content on mechanical properties. The results showed that the main equilibrium phases and the phases’ chemical compounds were clarified. The influences of Ni, Mo, Cr, and W on transformation laws were elucidated in detail, and the main optimized composition was determined to be 0.23C, 1.96Si, 1.93Mn, 0.07Ni, 1.96Cr, and 0.35Mo. At a cooling rate of 10 °C/s, the content of optimized alloying element fully performed its role in steel, verifying that the chemical component system was in the optimal range. The thermodynamic models and our conclusions have the potential to be generalized for many other materials and process configurations without requiring extensive material testing. Full article
(This article belongs to the Section Materials Physics)
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16 pages, 2546 KiB  
Article
Searching for Next Single-Phase High-Entropy Alloy Compositions
by Michael C. Gao and David E. Alman
Entropy 2013, 15(10), 4504-4519; https://doi.org/10.3390/e15104504 - 18 Oct 2013
Cited by 291 | Viewed by 21199
Abstract
There has been considerable technological interest in high-entropy alloys (HEAs) since the initial publications on the topic appeared in 2004. However, only several of the alloys investigated are truly single-phase solid solution compositions. These include the FCC alloys CoCrFeNi and CoCrFeMnNi based on [...] Read more.
There has been considerable technological interest in high-entropy alloys (HEAs) since the initial publications on the topic appeared in 2004. However, only several of the alloys investigated are truly single-phase solid solution compositions. These include the FCC alloys CoCrFeNi and CoCrFeMnNi based on 3d transition metals elements and BCC alloys NbMoTaW, NbMoTaVW, and HfNbTaTiZr based on refractory metals. The search for new single-phase HEAs compositions has been hindered by a lack of an effective scientific strategy for alloy design. This report shows that the chemical interactions and atomic diffusivities predicted from ab initio molecular dynamics simulations which are closely related to primary crystallization during solidification can be used to assist in identifying single phase high-entropy solid solution compositions. Further, combining these simulations with phase diagram calculations via the CALPHAD method and inspection of existing phase diagrams is an effective strategy to accelerate the discovery of new single-phase HEAs. This methodology was used to predict new single-phase HEA compositions. These are FCC alloys comprised of CoFeMnNi, CuNiPdPt and CuNiPdPtRh, and HCP alloys of CoOsReRu. Full article
(This article belongs to the Special Issue High Entropy Alloys)
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