Theory-guided design of duplex-phase multi-principal-element alloys
Density-functional theory (DFT) is used to identify phase-equilibria in multi-principal-element and high-entropy alloys (MPEAs/HEAs), including duplex-phase and eutectic microstructures. A combination of composition-dependent formation energy and electronic-structure-based ordering parameters were u...
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| Veröffentlicht in: | Acta materialia 2024-06, Vol.272, p.119952, Article 119952 |
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| creator | Singh, Prashant Johnson, Duane D. Tiarks, Jordan White, Emma M.H. Kustas, Andrew B. Pegues, Jonathan W. Jones, Morgan R. Lim, Hannah DelRio, Frank W. Carroll, Jay D. Ouyang, Gaoyuan Abere, Michael J. Naorem, Rameshwari Huang, Hailong Riedemann, Trevor M. Kotula, Paul G. Anderson, Iver E. Argibay, Nicolas |
| description | Density-functional theory (DFT) is used to identify phase-equilibria in multi-principal-element and high-entropy alloys (MPEAs/HEAs), including duplex-phase and eutectic microstructures. A combination of composition-dependent formation energy and electronic-structure-based ordering parameters were used to identify a transition from FCC to BCC favoring mixtures, and these predictions experimentally validated in the Al-Co-Cr-Cu-Fe-Ni system. A sharp crossover in lattice structure and dual-phase stability as a function of composition were predicted via DFT and validated experimentally. The impact of solidification kinetics and thermodynamic stability was explored experimentally using a range of techniques, from slow (castings) to rapid (laser remelting), which showed a decoupling of phase fraction from thermal history, i.e., phase fraction was found to be solidification rate-independent, enabling tuning of a multi-modal cell and grain size ranging from nanoscale through macroscale. Strength and ductility tradeoffs for select processing parameters were investigated via uniaxial tension and small-punch testing on specimens manufactured via powder-based additive manufacturing (directed-energy deposition). This work establishes a pathway for design and optimization of next-generation multiphase superalloys via tailoring of structural and chemical ordering in concentrated solid solutions.
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| doi_str_mv | 10.1016/j.actamat.2024.119952 |
| format | Article |
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[Display omitted]</description><subject>additive manufacturing</subject><subject>density-functional theory</subject><subject>DFT</subject><subject>duplex microstructure</subject><subject>HEAs</subject><subject>high-entropy alloys</subject><subject>MATERIALS SCIENCE</subject><subject>MPEAs</subject><subject>Multi-principal-element alloys</subject><subject>multimodal</subject><subject>nanostructure</subject><subject>phase equilibrium</subject><subject>theory-guided</subject><issn>1359-6454</issn><issn>1873-2453</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2024</creationdate><recordtype>article</recordtype><recordid>eNqFkEtPwzAQhC0EEqXwE5Ai7g5-xskJoYqXVIlLOVvGWbeu8pLtIPrvSZTeOe0eZmZ3PoTuKckpocXjMTc2mdaknBEmckqrSrILtKKl4pgJyS-nncsKF0KKa3QT45EQypQgK7TZHaAPJ7wffQ11VkP0-y7rXVaPQwO_eDiYCFk7NsnjIfjO-sE0GBpooUuZaZr-FG_RlTNNhLvzXKOv15fd5h1vP98-Ns9bbDkvEjaEWlIyphRV1FUWJJRUSABGVSmV5cx9CyiUM6IsJTHKWUZMbVghKiql4mv0sOT2MXkdrU9gD7bvOrBJMy5kxckkkovIhj7GAE5Pb7cmnDQlesalj_qMS8-49IJr8j0tPpga_HgI8wHoLNQ-zPl17_9J-AMr-nVj</recordid><startdate>20240615</startdate><enddate>20240615</enddate><creator>Singh, Prashant</creator><creator>Johnson, Duane D.</creator><creator>Tiarks, Jordan</creator><creator>White, Emma M.H.</creator><creator>Kustas, Andrew B.</creator><creator>Pegues, Jonathan W.</creator><creator>Jones, Morgan R.</creator><creator>Lim, Hannah</creator><creator>DelRio, Frank W.</creator><creator>Carroll, Jay D.</creator><creator>Ouyang, Gaoyuan</creator><creator>Abere, Michael J.</creator><creator>Naorem, Rameshwari</creator><creator>Huang, Hailong</creator><creator>Riedemann, Trevor M.</creator><creator>Kotula, Paul G.</creator><creator>Anderson, Iver E.</creator><creator>Argibay, Nicolas</creator><general>Elsevier Ltd</general><general>Elsevier</general><scope>AAYXX</scope><scope>CITATION</scope><scope>OTOTI</scope><orcidid>https://orcid.org/0000-0002-6657-562X</orcidid><orcidid>https://orcid.org/0000-0002-6473-7568</orcidid><orcidid>https://orcid.org/0000-0002-0842-6474</orcidid><orcidid>https://orcid.org/0000-0003-1727-8220</orcidid><orcidid>https://orcid.org/0000-0003-0066-6374</orcidid><orcidid>https://orcid.org/0000-0002-5218-7597</orcidid><orcidid>https://orcid.org/0000-0003-0794-7283</orcidid><orcidid>https://orcid.org/0000-0003-1527-9713</orcidid><orcidid>https://orcid.org/0000-0002-7521-2759</orcidid><orcidid>https://orcid.org/0000-0002-3901-6478</orcidid><orcidid>https://orcid.org/0000-0002-0246-6256</orcidid><orcidid>https://orcid.org/0000-0001-7349-7597</orcidid><orcidid>https://orcid.org/0000000315279713</orcidid><orcidid>https://orcid.org/0000000239016478</orcidid><orcidid>https://orcid.org/0000000275212759</orcidid><orcidid>https://orcid.org/0000000202466256</orcidid><orcidid>https://orcid.org/000000026657562X</orcidid><orcidid>https://orcid.org/0000000173497597</orcidid><orcidid>https://orcid.org/0000000317278220</orcidid><orcidid>https://orcid.org/0000000208426474</orcidid><orcidid>https://orcid.org/0000000264737568</orcidid><orcidid>https://orcid.org/0000000252187597</orcidid><orcidid>https://orcid.org/0000000307947283</orcidid><orcidid>https://orcid.org/0000000300666374</orcidid></search><sort><creationdate>20240615</creationdate><title>Theory-guided design of duplex-phase multi-principal-element alloys</title><author>Singh, Prashant ; 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(SNL-NM), Albuquerque, NM (United States)</aucorp><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Theory-guided design of duplex-phase multi-principal-element alloys</atitle><jtitle>Acta materialia</jtitle><date>2024-06-15</date><risdate>2024</risdate><volume>272</volume><spage>119952</spage><pages>119952-</pages><artnum>119952</artnum><issn>1359-6454</issn><eissn>1873-2453</eissn><abstract>Density-functional theory (DFT) is used to identify phase-equilibria in multi-principal-element and high-entropy alloys (MPEAs/HEAs), including duplex-phase and eutectic microstructures. A combination of composition-dependent formation energy and electronic-structure-based ordering parameters were used to identify a transition from FCC to BCC favoring mixtures, and these predictions experimentally validated in the Al-Co-Cr-Cu-Fe-Ni system. A sharp crossover in lattice structure and dual-phase stability as a function of composition were predicted via DFT and validated experimentally. The impact of solidification kinetics and thermodynamic stability was explored experimentally using a range of techniques, from slow (castings) to rapid (laser remelting), which showed a decoupling of phase fraction from thermal history, i.e., phase fraction was found to be solidification rate-independent, enabling tuning of a multi-modal cell and grain size ranging from nanoscale through macroscale. Strength and ductility tradeoffs for select processing parameters were investigated via uniaxial tension and small-punch testing on specimens manufactured via powder-based additive manufacturing (directed-energy deposition). This work establishes a pathway for design and optimization of next-generation multiphase superalloys via tailoring of structural and chemical ordering in concentrated solid solutions.
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| ispartof | Acta materialia, 2024-06, Vol.272, p.119952, Article 119952 |
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| source | Elsevier ScienceDirect Journals Complete |
| subjects | additive manufacturing density-functional theory DFT duplex microstructure HEAs high-entropy alloys MATERIALS SCIENCE MPEAs Multi-principal-element alloys multimodal nanostructure phase equilibrium theory-guided |
| title | Theory-guided design of duplex-phase multi-principal-element alloys |
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