High Entropy Materials: Concentrated Solid Solutions, Intermetallics, Ceramics, Functional Materials and Beyond II: Materials Discovery and Design I
Sponsored by: TMS Alloy Phases Committee, TMS Mechanical Behavior of Materials Committee
Program Organizers: Michael Gao, National Energy Technology Laboratory; Xingbo Liu, West Virginia University; Peter Liaw, University of Tennessee; Jian Luo, University of California, San Diego; Yiquan Wu, Alfred University; Yu Zhong, Worcester Polytechnic Institute; Mitra Taheri, Johns Hopkins University; Amy Clarke, Los Alamos National Laboratory
Monday 8:00 AM
October 18, 2021
Room: B131
Location: Greater Columbus Convention Center
Session Chair: Katharine Flores, Washington University in St. Louis; Daniel Miracle, Air Force Research Laboratory
8:00 AM Invited
Structure Design and Properties of Multiple-basis-element (MBE) Alloy Flexible Films: Hao Huang1; Peter Liaw2; Yong Zhang1; 1University of Science and Technology Beijing; 2The University of Tennessee
A controlled wrinkled structure is a simple and effective approach of materials to achieve unique properties, and has been widely used in making material flexible. In this study, we reported a substrate prestrain method to fabricate wrinkled structure on Zr52Ti34Nb14 multiple-basis-element (MBE) alloys films as biocompatible materials. With varied film thicknesses and prestrains applied on the substrate, the amplitude and wavelength of wrinkled structures can be precisely controlled, ranging from micrometers to nanometers. Moreover, due to the flexibility of wrinkled structures, the pattern of the wrinkled structure could be adjusted by simply releasing and further stretching the substrate, which finally leads a dynamically-tunable transmittance and wetting behavior. This result not only enables a Zr52Ti34Nb14 MBE alloys film as potential flexible material, but also provides a new structural design approach for other MBE alloys systems.
8:20 AM Keynote
High-entropy and Multi-principle Element Materials: Distinguishing Features and Emerging Opportunities: Daniel Miracle1; Stéphane Gorsse2; 1Air Force Research Laboratory; 2CNRS, University of Bordeaux
High-entropy alloys are much more than a new class of alloys, they represent a new approach to conceive, explore and design new materials. This new approach breaks down invisible barriers within the materials science community, providing opportunities to develop a deeper understanding that may enable the discovery of useful new materials. This presentation describes the features that distinguish MPEMs as a new approach to materials development. Emerging opportunities to develop high-entropy or multi-principal element materials (HEMs or MPEMs) will be described by featuring selected studies. These examples will include an update of progress in high-entropy ceramics, the pursuit of intermetallic phases for high temperature structural applications, and the exploration of functional materials by expanding beyond current design approaches. HEMs and MPEMs require a vast acceleration in characterization methods, and ideas for combinatorial and high-throughput exploration using materials informatics, data-driven materials design and autonomous materials research will conclude this presentation.
9:00 AM Invited
A High-throughput Strategy to Study Phase Stability and Mechanical Properties in Complex Concentrated Alloys: Mu Li1; Zhaohan Zhang1; Arashdeep Thind1; Guodong Ren1; Rohan Mishra1; Katharine Flores1; 1Washington University in St. Louis
Although the design of high entropy alloys often focuses on identifying equiatomic solid solution alloys, expanding these complex concentrated alloys (CCAs) to include multiphase microstructures offers the opportunity to further enhance properties. However, information about the stability of competing intermetallic phases is still lacking. Here, we examine phase stability in Nb-Ti-V-Zr as a function of composition. Starting with an equiatomic NbVZr alloy, we observe two Laves phases, cubic C15 and hexagonal C14, in addition to the BCC majority phase. First-principles calculations predict the stable composition for each phase, which are consistent with experimental observations. We then rapidly synthesize Nb-Ti-V-Zr compositional libraries via laser deposition, and use these to map the crystal structures, microstructures and mechanical properties as a function of composition. Experimental results are compared with first-principles calculations. This work provides guidelines for predicting compositional effects on microstructure and properties, which will accelerate the design of CCAs for high-temperature applications.
9:20 AM Invited
Now On-Demand Only - Computationally Guided High Entropy Alloy Discovery: Kenneth Smith1; John Sharon1; Ryan Deacon1; Soumalya Sarkar1; 1Raytheon Technologies Research Center
High Entropy Alloys (HEA) with multiple principal elements together in solution have demonstrated enhanced properties that can rival or exceed conventional alloy systems. Given the large combinatorial composition space, computational tools are vital to sort through combinations and identify the most promising candidates. A variety of analytical and other relatively fast computational models are available to help identify candidates. We will describe our machine learned based framework that assists in identifying candidates. By incorporating a combination of objectives and constraints, this machine learning approach enables us to set initial criteria and identify promising composition families based on targeted component performance metrics. The framework can be further bolstered through incorporating data. Examples of using the framework to identify potential new HEA candidates will be discussed along with the role more detailed characterization and experimentation can contribute to accelerate HEA identification.
9:40 AM Invited
Enabling High-strength and Oxidation-resistant Refractory Complex, Concentrated Alloys via Multi-fidelity Experiments and Simulations: Michael Titus1; Austin Hernandez1; Sharmila Karumuri1; Kenneth Sandhage1; Ilias Bilionis1; Alejandro Strachan1; 1Purdue University
Refractory complex, concentrated alloys (RCCAs) can be defined as refractory-based alloys that comprise four or more elements with near equimolar compositions. Some of these alloys have recently been shown to exhibit remarkable high temperature strength, exceeding that of Ni-based alloys and Mo- and Nb-based silicides. Furthermore, the alloys exhibit superior oxidation resistance compared to traditional refractory-based alloys, but current strategies have not enabled the formation of a protective α-Al2O3 scale above 1300 °C. In this work, we will present a new machine learning for accelerated materials discovery (ML-AMD) framework that utilizes multi-fidelity and multi-cost experiments and physics-based modeling. New semi-high-throughput methods for characterizing oxidation resistance will be presented, and methods for implementing high-throughput simulations into the ML-AMD framework will be expounded. Promising alloys will be identified, and strategies from improving the oxidation resistance of RCCAs will be discussed.