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Description
Summary: The research objective of the proposed 3-year study is to establish a foundational
metallurgical understanding of the composition-structure-property relationships governing
advanced structural alloys, including multi-principal element alloys (MPEAs), which are also
known as high-entropy alloys. Existing metallurgical knowledge is not sufficient to reliably
design, develop or process MPEAs. To address this, the proposing team will take a multidisciplinary
and multi-scale approach that integrates experiment and computation to screen
MPEA systems, and build a comprehensive understanding of phase formation & stability, alloy
structure and elemental distribution, and the defects and mechanisms that govern mechanical
behavior. The combined experimental-computational research effort will yield sufficient
knowledge to identify, predict and design novel application-relevant structural alloys.
Motivation: Contemporary metallurgy enables the design, selection and processing of a wide
range of alloys for technological needs. Continued enhancement of conventional alloy
properties, though, is increasingly challenging and will likely yield only incremental
improvements. In contrast, the largely unexplored phase space of MPEAs offers the potential for
transformative enhancement of metallic material properties. MPEAs based on 3d transition
metals have already been identified and shown, in some cases, to exhibit better properties than
conventional steels/alloys, and along with their intermediate densities between steels and Ti
alloys, offer new options for materials design. Harnessing MPEAs requires a full metallurgical
understanding of MPEA systems and reinterpretation of many conventional metallurgical
concepts in the context of compositionally complex alloys.
Scope of Capabilities: The broad experimental and computational skills of the proposing team
encompass a spectrum of methodologies from high-throughput to effort-intensive capabilities,
and which address structure-property relationships across multiple length scales. In describing
the team’s capabilities, we utilize the taxonomy developed in recent years by Miracle et al. that
captures the balance between high-throughput and high-fidelity investigations of MPEAs.
• Stage 0: Screening of MPEA Composition Space for Candidate Alloys and Structures
o Experiment – Combinatorial synthesis of MPEA materials with 2D gradients in composition
and structure; high-speed nanoindentation mapping; environmental testing for oxidation
and corrosion resistance (Balk at UK, Minor at LBNL)
o Computation – High-throughput predictive calculations and first-principles database
parameterization (Chrzan and Asta at LBNL)
• Stage 1: Prediction and Characterization of Mechanical Properties
o Experiment – Fabrication of bulk samples with single- and gradient-composition/structure;
arc melting and small-scale mechanical testing; comprehensive nanoindentation studies;
heat treatment for microstructure and phase evolution (Balk at UK, Minor at LBNL)
o Computation – Phase field and molecular dynamics calculations of deformation, as well as
phase transformations; multi-scale mechanics (Chrzan and Asta at LBNL)
• Stage 2: Understanding Defects and Mechanisms
o Experiment – Casting and growth of samples for full-scale mechanical testing of downselected
selected MPEAs; high-temperature testing; advanced and in-situ characterization
of deformation microstructure, including dislocation cores (Balk at UK, Minor at LBNL)
o Computation – First-principles and molecular dynamics calculations of atom-resolved lattice
structure/properties; atomic-scale order/disorder; structure and kinetics of defects;
parameterization of multi-scale models for mechanical behavior (Chrzan and Asta at LBNL)
Experimental Efforts: Thin film samples with 2D composition gradients will be fabricated using
combinatorial deposition and annealing. These samples will be used to screen MPEA systems
Status | Finished |
---|---|
Effective start/end date | 7/1/20 → 6/30/23 |
Funding
- KY Economic Development Cab
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Projects
- 1 Finished
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KY EPSCoR: Department of Energy EPSCoR State Match FY21 & FY22
Holloway, L. (PI) & Balk, J. (CoI)
7/1/20 → 6/30/23
Project: Research project