Searching for Next Single-Phase High-Entropy Alloy Compositions
There has been considerable technological interest in high-entropy alloys (HEAs) since the initial publications on the topic appeared in 2004. However, only several of the alloys investigated are truly single-phase solid solution compositions. These include the FCC alloys CoCrFeNi and CoCrFeMnNi bas...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2013-10-01
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| Series: | Entropy |
| Subjects: | |
| Online Access: | http://www.mdpi.com/1099-4300/15/10/4504 |
| _version_ | 1798005735526760448 |
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| author | David E. Alman Michael C. Gao |
| author_facet | David E. Alman Michael C. Gao |
| author_sort | David E. Alman |
| collection | DOAJ |
| description | There has been considerable technological interest in high-entropy alloys (HEAs) since the initial publications on the topic appeared in 2004. However, only several of the alloys investigated are truly single-phase solid solution compositions. These include the FCC alloys CoCrFeNi and CoCrFeMnNi based on 3d transition metals elements and BCC alloys NbMoTaW, NbMoTaVW, and HfNbTaTiZr based on refractory metals. The search for new single-phase HEAs compositions has been hindered by a lack of an effective scientific strategy for alloy design. This report shows that the chemical interactions and atomic diffusivities predicted from ab initio molecular dynamics simulations which are closely related to primary crystallization during solidification can be used to assist in identifying single phase high-entropy solid solution compositions. Further, combining these simulations with phase diagram calculations via the CALPHAD method and inspection of existing phase diagrams is an effective strategy to accelerate the discovery of new single-phase HEAs. This methodology was used to predict new single-phase HEA compositions. These are FCC alloys comprised of CoFeMnNi, CuNiPdPt and CuNiPdPtRh, and HCP alloys of CoOsReRu. |
| first_indexed | 2024-04-11T12:43:48Z |
| format | Article |
| id | doaj.art-05f2b44e78914182998747681e854f37 |
| institution | Directory Open Access Journal |
| issn | 1099-4300 |
| language | English |
| last_indexed | 2024-04-11T12:43:48Z |
| publishDate | 2013-10-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Entropy |
| spelling | doaj.art-05f2b44e78914182998747681e854f372022-12-22T04:23:24ZengMDPI AGEntropy1099-43002013-10-0115104504451910.3390/e15104504Searching for Next Single-Phase High-Entropy Alloy CompositionsDavid E. AlmanMichael C. GaoThere has been considerable technological interest in high-entropy alloys (HEAs) since the initial publications on the topic appeared in 2004. However, only several of the alloys investigated are truly single-phase solid solution compositions. These include the FCC alloys CoCrFeNi and CoCrFeMnNi based on 3d transition metals elements and BCC alloys NbMoTaW, NbMoTaVW, and HfNbTaTiZr based on refractory metals. The search for new single-phase HEAs compositions has been hindered by a lack of an effective scientific strategy for alloy design. This report shows that the chemical interactions and atomic diffusivities predicted from ab initio molecular dynamics simulations which are closely related to primary crystallization during solidification can be used to assist in identifying single phase high-entropy solid solution compositions. Further, combining these simulations with phase diagram calculations via the CALPHAD method and inspection of existing phase diagrams is an effective strategy to accelerate the discovery of new single-phase HEAs. This methodology was used to predict new single-phase HEA compositions. These are FCC alloys comprised of CoFeMnNi, CuNiPdPt and CuNiPdPtRh, and HCP alloys of CoOsReRu.http://www.mdpi.com/1099-4300/15/10/4504high-entropy alloysab initio molecular dynamics simulationsCALPHADpair correlation functiondiffusion constantsphase diagramssolid solutionFCCBCCHCP |
| spellingShingle | David E. Alman Michael C. Gao Searching for Next Single-Phase High-Entropy Alloy Compositions Entropy high-entropy alloys ab initio molecular dynamics simulations CALPHAD pair correlation function diffusion constants phase diagrams solid solution FCC BCC HCP |
| title | Searching for Next Single-Phase High-Entropy Alloy Compositions |
| title_full | Searching for Next Single-Phase High-Entropy Alloy Compositions |
| title_fullStr | Searching for Next Single-Phase High-Entropy Alloy Compositions |
| title_full_unstemmed | Searching for Next Single-Phase High-Entropy Alloy Compositions |
| title_short | Searching for Next Single-Phase High-Entropy Alloy Compositions |
| title_sort | searching for next single phase high entropy alloy compositions |
| topic | high-entropy alloys ab initio molecular dynamics simulations CALPHAD pair correlation function diffusion constants phase diagrams solid solution FCC BCC HCP |
| url | http://www.mdpi.com/1099-4300/15/10/4504 |
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