Hume-Rothery Symposium on First-Principles Materials Design: Interface First-principle Method with the Discovery of Complex Materials
Sponsored by: TMS Functional Materials Division, TMS Structural Materials Division, TMS: Alloy Phases Committee
Program Organizers: Bin Ouyang, Florida State University; Mark Asta, University of California, Berkeley; Geoffroy Hautier, Dartmouth College; Wei Xiong, University of Pittsburgh; Anton Van der Ven, University of California, Santa Barbara
Tuesday 8:00 AM
March 21, 2023
Room: Cobalt 501C
Location: Hilton
Session Chair: Jeffrey Hoyt, McMaster University; Wenhao Sun, University of Michigan, Ann Arbor
8:00 AM Invited
The Stewardship of a Materials Genome: Kristin Persson1; 1University of California, Berkeley
In June 2011, President Obama announced the Materials Genome Initiative (MGI), to accelerate the discovery, design, development, and deployment of new materials, at a fraction of the cost, by harnessing the power of data and computational tools in concert with experiment. In the honor of one of the MGI visionaries, here we will survey the early inspiration for the Initiative, successes and lessons learned, focusing on the development of one of the MGI-funded programs: The Materials Project. Today, the Materials Project has evolved inoto a world-leading resource for first-principles materials data. The resource acts as an innovation multiplier for a growing community of data-rich materials research, currently supporting over 300,000 registered users with tens of millions of data records served each day through the API. Through its multi-disciplinarity team, the Materials Project is democratizing the access of accurate, first-principles materials data, a testament to the original Materials Genome Initiative.
8:30 AM Invited
Computational Design of Multicomponent Nanoparticle Morphologies: Christopher Wolverton1; 1Northwestern University
Multicomponent nanoparticles are currently being synthesized and explored in massive high-throughput combinatorial libraries. Despite the large number of nanoparticles synthesized in these experimental “megalibraries”, the design of materials with targeted properties is complicated by the astronomical number of possible compositions, phases, and morphologies. We are developing computational and data-driven tools to enable efficient design and discovery of multicomponent nanoparticle structure. For a given nanoparticle composition, we determine the phases that constitute the nanoparticle by appealing to ground state convex hulls, as obtained from DFT materials databases, such as the Open Quantum Materials Database (OQMD). Armed with knowledge of the phases formed, we predict the nanoparticle shape and the morphology of the phases that constitute the nanoparticle using DFT interfacial and surface properties. We have recently demonstrated (Chen et al., Science 363, 959 2019) that observed nanoparticle morphologies can be explained by this computational approach.
9:00 AM Invited
Plasmonic High-entropy Carbides: Stefano Curtarolo1; Arrigo Calzolari2; 1Duke University; 2CNR-NANO Research Center S3
Discovering multifunctional materials with tunable plasmonic properties and capable of surviving in harsh environments is critical for the development of advanced optical and telecommunication applications. We propose high-entropy transition-metal carbides because of their exceptional chemical stability and mechanical properties. With a combination of computational thermodynamic disorder modeling and time-dependent density functional theory characterization, a crossover energy was discovered in the infrared and visible range, corresponding to a metal-to-dielectric transition, exploitable for plasmonics. It was also found that the optical response of high-entropy carbides can be largely tuned from the near-IR to visible by changing the transition metal components and their concentration. By monitoring the electronic structures, we suggest rules for optimizing optical properties and designing tailored high-entropy ceramics. Thus, we propose plasmonic transition-metal high-entropy carbides (PHECs) as a new class of multifunctional materials. Their simultaneous combination of plasmonic activity, high-hardness, and extraordinary thermal stability will result in yet unexplored applications.
9:30 AM Break
9:50 AM Invited
Computational Discovery of Materials with Fast Oxygen Kinetics: Dane Morgan1; Ryan Jacobs1; Jun Meng1; Md Sariful Sheikh1; Jian Liu2; 1University of Wisconsin-Madison; 2DOE National Energy Technology Laboratory
In this talk we discuss our recent work on using molecular simulations to discover new materials with fast oxygen kinetics. We describe the prediction of BaFe0.125Co0.125Zr0.75O3 as having fast oxygen exchange and transport and demonstrate experimental confirmation of these predictions, including its integration into a solid oxide fuel cell cathode to yield an extremely low area specific resistance. We then describe the successful search for new interstitial oxide conductors, which are relatively rare, and predict multiple new families of these materials. We demonstrate experimentally that La4Mn5Si4O22 is a new interstitial diffuser with fast oxygen exchange and transport and with potential application in solid oxide technologies such as fuel cells and electrolyzers.
10:20 AM Invited
From Atom to System - How to Build Better Batteries: Shirley Meng1; 1The University of Chicago
High energy long life rechargeable battery is considered as key enabling technology for deep de-carbonization. Energy storage in the electrochemical form is attractive because of its high efficiency and fast response time. Besides the technological importance, electrochemical devices also provide a unique platform for fundamental and applied materials science & research since ion movement is often accompanied by inherent complex phenomena related to phase changes, electronic structure changes and defect generation. In this talk, I will discuss a few new perspectives for energy storage materials including new superionic conductors, new intercalation compounds and their interfacial engineering. With recent advances in photon and electron characterization tools and computational methods, we are able to explore ionic mobility, charge transfer and phase transformations in electrode and electrolyte materials in operando, and map out the structure-properties relations in novel functional metals, ceramics and gaseous materials for next generation energy storage and conversion.