‭High Entropy Metal Glass‬

‭Presented by :‬

‭Aditya Narayan Thakur, 12340110‬

‭Prepared for :‬

‭Term Paper‬

‭Dept. of Mechanical Engineering‬

‭Indian Institute of Technology, Bhilai‬

‭Submitted to the Department of Metallurgical Engineering at‬

‭Indian Institute of Technology, Bhilai in the partial fulfillment of the academic requirements of‬

‭the academic requirements for a Bachelor of Technology in‬

‭Mechanical Engineering‬

‭February 1, 2025‬
‭Content‬
‭1)‬ ‭Abstract‬

‭➢‬ ‭Introduction to High Entropy Metal Glass‬

‭2)‬ ‭Theoretical Studies‬

‭➢‬ ‭Thermodynamic Modeling of High Entropy Systems‬

‭➢‬ ‭Molecular Dynamics Simulations for Understanding Deformation Mechanisms‬

‭➢‬ ‭Predicting Glass-Forming Ability Using Computational Methods‬

‭3)‬ ‭Future Directions and Challenges‬

‭➢‬ ‭Strategies for Improving Glass-Forming Ability‬

‭➢‬ ‭Exploration of Novel Compositions‬

‭➢‬ ‭Scale-Up for Industrial Applications‬

‭➢‬ ‭Environmental and Economic Impact of HEMG‬

‭4)‬ ‭Case Studies‬

‭➢‬ ‭Glass-to-Glass Transitions in HEMGs‬

‭➢‬ ‭Designing High-Entropy Bulk Metallic Glasses (HE-BMGs) through Element Substitution and‬

‭Addition‬

‭➢‬ ‭Continuous Polyamorphic Transitions in HEMGs‬

‭➢‬ ‭Industrial and Academic Collaborations‬

‭5)‬ ‭Conclusion‬

‭6)‬ ‭References‬
‭High Entropy Metal Glass: A Novel Class of Amorphous Alloy‬

‭Abstract‬

‭A novel solution to a macroscopic definition of entropy is proposed. It stems from the fact that heat will‬

‭flow from a hot to a cold body even when the hot body is smaller and possesses less energy. A property‬

‭found to be accountable for directing the flow is found to be the change in heat absorbed (q) divided by‬

‭the absolute temperature (T).‬

‭1. Introduction to High Entropy Metal Glass‬

‭High Entropy Metal Glass (HEMG) is a new generation of amorphous alloys, which combines the ideas‬

‭of high entropy alloys (HEAs) and metallic glasses (MGs). Traditional metallic glasses have disordered‬

‭atomic structure, which gives them excellent mechanical and chemical properties such as high strength,‬

‭corrosion resistance, and excellent wear resistance. They have poor glass-forming ability (GFA) and size‬

‭limitation. High entropy alloys, however, have several principal elements, usually five or more, mixed in‬

‭near-equiatomic proportions, which creates high configurational entropy and enhances the stability of the‬

‭amorphous structure. Combination of these two ideas has created High Entropy Metal Glasses with‬

‭excellent glass-forming ability, excellent mechanical properties, and improved thermal stability compared‬

‭to traditional metallic glasses and HEAs.‬

‭The potential applications of HEMG in advanced material fields such as biomedical implants, aerospace,‬

‭and structural materials justify its consideration. Metallurgy, materials science, thermodynamics, and‬

‭computer modeling fall under the multidisciplinary nature of HEMG. In addition to outlining notable‬

‭opportunities and limitations in this area, this article will provide an overview of theoretical research in‬

‭general, areas of future investigations, and HEMG case studies.‬

‭2.1 Thermodynamic Modeling of High Entropy Systems‬

‭Thermodynamic modeling is also critical in the description of HEMG stability and formation. Gibbs free‬

‭energy of a system (∆G) dictates whether the alloy composition is crystalline or amorphous. Free energy‬

‭contribution of configurational entropy (∆S) is high in high entropy systems, which is represented as:‬

∆‭𝐺‬ = ∆‭𝐻‬ − ‭𝑇∆

‭where (‬∆‭𝐻‬‭) is the enthalpy of mixing and (T) is the temperature. The high entropy effect stabilizes the‬

‭amorphous phase by reducing the tendency for crystallization‬‭.‬

‭Theoretical approaches like the CALPHAD (Calculation of Phase Diagrams) technique are used regularly‬

‭for the calculation of phase stability and glass-forming capability of multicomponent alloys.‬

‭Entropy-stabilized phase diagrams also assist in the identification of composition ranges over which the‬

‭phase of metallic glass is stoichiometrically stable.‬

‭2.2 Molecular Dynamics Simulations for Understanding Deformation Mechanisms‬

‭Molecular dynamics (MD) simulations‬‭yield crucial information regarding‬‭HEMG atomic-level‬

‭deformation processes.‬‭The MD simulations expose the effects of atomic packing, localized shear‬

‭transformation, and effects of element additions on specific mechanical properties.‬

‭Important MD research findings in HEMG include:‬

‭- Atomic-scale heterogeneity enhances ductility.‬

‭- Shear banding and mechanisms of localized plastic deformation are affected by atomic size differences.‬

‭- Some of the elements, including Zr and Ti, improve toughness and minimize brittleness in HEMG.‬
‭Using high-performance computing, scientists are able to model large-scale deformation events and make‬

‭predictions on material behavior under diverse loading conditions, enhancing next-generation HEMG‬

‭composition design.‬

‭Molecular_dynamics_simulation‬

‭2.3 Predicting Glass-Forming Ability Using Computational Methods‬

‭The prediction of‬‭glass-forming ability (GFA) of HEMG‬‭is a complex phenomenon with the mutual‬

‭interaction of thermodynamic and kinetic forces. Computational methods such as:‬

‭- Experimentally calibrated machine learning models predict novel compositions with high GFA.‬

‭- Topological instability requirements, that take into consideration atomic packing efficiency.‬

‭- Miedema's Model, that quantifies enthalpy of mixing to make predictions of stability in amorphous‬

‭phases.‬

‭These approaches aid alloy design with improved properties via fewer experimental trial-and-error steps.‬
‭3. Future Directions and Challenges‬

‭3.1 Strategies for Improving Glass-Forming Ability‬

‭Enhancing the GFA of HEMG is essential for its industrial applicability. Strategies include:‬

‭- Compositional tuning by selecting elements with a negative heat of mixing.‬

‭- Addition of minor elements such as B, Si, or P to improve thermal stability.‬

‭- Optimization of cooling rates during processing to prevent crystallization.‬

‭3.2 Exploration of Novel Compositions‬

‭The development of new HEMG compositions is an ongoing challenge. Current research focuses on:‬

‭- Rare earth-based HEMGs with exceptional corrosion resistance.‬

‭- Bio-compatible HEMGs for medical implants.‬

‭- Lightweight HEMGs for aerospace applications.‬

‭3.3 Scale-Up for Industrial Applications‬

‭Transitioning HEMG from laboratory research to industrial production requires overcoming:‬

‭- Challenges in large-scale synthesis techniques like melt spinning and powder metallurgy.‬

‭- Cost-effectiveness compared to traditional alloys.‬

‭- Integration into existing manufacturing processes.‬

‭3.4 Environmental and Economic Impact of HEMG‬

‭HEMG presents potential environmental and economic advantages:‬

‭- Reduction in rare metal usage through composition optimization.‬

‭- Improved recyclability due to its amorphous nature.‬

‭However, the high cost of certain elemental constituents remains a concern.‬

‭4. Case Studies‬

‭High-Entropy Metallic Glasses (HEMGs) have received a lot of interest in the field of materials science‬

‭because they inherit the combined properties of both high-entropy alloys (HEAs) and metallic glasses‬

‭(MGs). This review addresses particular case studies that emphasize the evolution, characterization, and‬

‭potential uses of HEMGs with both theoretical aspects and experimental evidence.​‬

‭1. Glass-to-Glass Transitions in HEMGs‬

‭A significant study examined the phenomenon of a glass-to-glass transition in a high-entropy metallic‬

‭glass consisting of several major elements. The study found that during heat treatment, the as-prepared‬

‭HEMG experienced a large exothermic process, which was characteristic of a two-amorphous-state‬

‭transition. Synchrotron X-ray diffraction analyses verified that both states were still amorphous but with‬

‭different structural arrangements. This transition was ascribed to the high configurational entropy in the‬

‭system, which stabilizes various amorphous structures at different energy states. The results indicate that‬

‭controlling entropy can be used as a means to design the properties of metallic glasses for particular‬

‭applications. ​‬

‭2. Designing High-Entropy Bulk Metallic Glasses (HE-BMGs) through Element Substitution and‬

‭Addition‬

‭Another notable case study investigated the structure of HE-BMGs through substituting or supplementing‬

‭with analogous elements to current alloy compositions. For example, substituting zirconium (Zr) with‬

‭hafnium (Hf) in a Ti-Zr-Cu-Ni-Be alloy caused modifications to the glass-forming ability (GFA) and‬

‭thermal stability of the alloy. The research proposed a parameter, δ′, to evaluate lattice distortion in HEAs,‬

‭and reported that larger δ′ values were associated with greater chances of amorphous phase formation.‬

‭The method offers a quantitative model for predicting phase selection in HEAs and highlights the‬

‭significance of atomic size distribution in the design of novel HEMG compositions.‬

‭Current studies have reported persistent polyamorphic transformations in HEMGs, in which the‬

‭amorphous structure changes under different conditions without crystallization. In one study, a HEMG‬

‭showed a continuous variation in atomic configuration under compression, moving from one amorphous‬

‭state to another. This was tracked by in-situ synchrotron X-ray diffraction, showing that the material‬

‭remained non-crystalline through the process. Such observations emphasize the intricate energy scenario‬

‭of HEMGs and provide hints for adjusting mechanical and thermal characteristics via polyamorphic‬

‭transition under control. ​‬

‭4. Industrial and Academic Collaborations‬

‭Industrial-academic collaborations have played a key role in promoting research on HEMGs. For‬

‭instance, collaborations have helped in scaling up HEMG fabrication processes, like sophisticated casting‬

‭techniques and additive manufacturing, to create bulk parts with preferred properties. These‬

‭collaborations have produced HEMGs with improved mechanical strength and wear resistance, ready for‬

‭use in aerospace and biomedical fields. Synergism in theoretical modeling and experimental verification‬

‭among these collaborations propels the development of HEMG research to useful applications.‬

‭5. Comparative Studies with Traditional Alloys‬

‭When compared to traditional metallic glasses and crystalline alloys, HEMGs often exhibit superior‬

‭combinations of strength, ductility, and thermal stability. The high configurational entropy contributes to‬

‭the stabilization of the amorphous phase, while the diverse atomic interactions can impede shear band‬

‭propagation, enhancing ductility. These attributes make HEMGs promising candidates for structural‬

‭applications where conventional materials may fail to meet performance requirements.‬

‭High Entropy Metal Glasses represent a transformative advancement in materials science, merging the‬

‭benefits of HEAs and MGs. Their superior properties, including enhanced mechanical strength, thermal‬

‭stability, and corrosion resistance, position them as promising candidates for future engineering‬

‭applications. However, challenges related to glass-forming ability, large-scale manufacturing, and‬

‭economic viability must be addressed to unlock their full potential. Continued research into computational‬

‭modeling, novel compositions, and industrial applications will drive the evolution of HEMG, paving the‬

‭way for cutting-edge innovations in various high-performance domains.‬

‭1) Glass-to-Glass Transitions in High-Entropy Metallic Glasses‬

‭Luan, H., Zhang, X., & Yao, K.-F. (2022). High-entropy induced a glass-to-glass transition in a metallic‬

‭glass.‬‭Nature Communications‬‭, 13, 1927.‬‭https://doi.org/10.1038/s41467-022-29636-9‬

‭2) Designing High-Entropy Bulk Metallic Glasses through Element Substitution‬

‭Ding, H., Luan, H., Bu, H., Xu, H., & Yao, K. (2022). Designing High Entropy Bulk Metallic Glass‬

‭(HE-BMG) by Similar Element Substitution/Addition.‬‭Materials‬‭, 15(5), 1669.‬

‭https://doi.org/10.3390/ma15051669‬

‭3)Continuous Polyamorphic Transitions in High-Entropy Metallic Glasses‬

‭Lan, S., Wang, X., & Li, M. (2024). Continuous polyamorphic transition in high-entropy metallic glass.‬

‭Nature Communications‬‭, 15, 1080.‬‭https://doi.org/10.1038/s41467-024-51080-8‬‭.‬