Exhaustive search for novel multicomponent alloys with brute force and machine learning
Abstract We present an algorithm for the high-throughput computational discovery of intermetallic compounds in systems with a large number of components. It is particularly important for high entropy alloys (HEAs), where multiple principal elements can form numerous potential intermetallic compounds...
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| Format: | Article |
| Language: | English |
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Nature Portfolio
2024-11-01
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| Series: | npj Computational Materials |
| Online Access: | https://doi.org/10.1038/s41524-024-01452-x |
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| _version_ | 1849221101050134528 |
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| author | Viktoriia Zinkovich Vadim Sotskov Alexander Shapeev Evgeny Podryabinkin |
| author_facet | Viktoriia Zinkovich Vadim Sotskov Alexander Shapeev Evgeny Podryabinkin |
| author_sort | Viktoriia Zinkovich |
| collection | DOAJ |
| description | Abstract We present an algorithm for the high-throughput computational discovery of intermetallic compounds in systems with a large number of components. It is particularly important for high entropy alloys (HEAs), where multiple principal elements can form numerous potential intermetallic compounds during the condensation process, making it challenging to predict the dominant phase. Our algorithm is based on a brute-force evaluation of candidate structures with a fixed underlying lattice (FCC or BCC) accelerated by machine-learning interatomic potentials. The algorithm takes a set of chemical elements and a crystal lattice type as inputs and produces structures on and near the convex hull of thermodynamically stable structures. The candidate structures are evaluated using the low-rank potential (LRP), trained to reproduce energies of structures equilibrated with density functional theory (DFT). Thanks to extreme computational effectiveness of the LRP, it is feasible to evaluate hundreds of thousands of structures per second, per CPU core. Thus, our algorithm screens a complete set of candidate structures for a given system without missing any configurations. We validated our method on systems with BCC (Nb-W, Nb-Mo-W, V-Nb-Mo-Ta-W) and FCC (Cu-Pt, Cu-Pd-Pt, Cu-Pd-Ag-Pt-Au) lattices and discovered 268 new alloys not reported in the AFLOW database1, which we used as a benchmark. |
| format | Article |
| id | doaj-art-b0f0367efc264e9da90842c567d7971e |
| institution | Kabale University |
| issn | 2057-3960 |
| language | English |
| publishDate | 2024-11-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | npj Computational Materials |
| spelling | doaj-art-b0f0367efc264e9da90842c567d7971e2024-11-24T12:35:36ZengNature Portfolionpj Computational Materials2057-39602024-11-011011910.1038/s41524-024-01452-xExhaustive search for novel multicomponent alloys with brute force and machine learningViktoriia Zinkovich0Vadim Sotskov1Alexander Shapeev2Evgeny Podryabinkin3Skolkovo Institute of Science and Technology, Skolkovo Innovation CenterSkolkovo Institute of Science and Technology, Skolkovo Innovation CenterSkolkovo Institute of Science and Technology, Skolkovo Innovation CenterSkolkovo Institute of Science and Technology, Skolkovo Innovation CenterAbstract We present an algorithm for the high-throughput computational discovery of intermetallic compounds in systems with a large number of components. It is particularly important for high entropy alloys (HEAs), where multiple principal elements can form numerous potential intermetallic compounds during the condensation process, making it challenging to predict the dominant phase. Our algorithm is based on a brute-force evaluation of candidate structures with a fixed underlying lattice (FCC or BCC) accelerated by machine-learning interatomic potentials. The algorithm takes a set of chemical elements and a crystal lattice type as inputs and produces structures on and near the convex hull of thermodynamically stable structures. The candidate structures are evaluated using the low-rank potential (LRP), trained to reproduce energies of structures equilibrated with density functional theory (DFT). Thanks to extreme computational effectiveness of the LRP, it is feasible to evaluate hundreds of thousands of structures per second, per CPU core. Thus, our algorithm screens a complete set of candidate structures for a given system without missing any configurations. We validated our method on systems with BCC (Nb-W, Nb-Mo-W, V-Nb-Mo-Ta-W) and FCC (Cu-Pt, Cu-Pd-Pt, Cu-Pd-Ag-Pt-Au) lattices and discovered 268 new alloys not reported in the AFLOW database1, which we used as a benchmark.https://doi.org/10.1038/s41524-024-01452-x |
| spellingShingle | Viktoriia Zinkovich Vadim Sotskov Alexander Shapeev Evgeny Podryabinkin Exhaustive search for novel multicomponent alloys with brute force and machine learning npj Computational Materials |
| title | Exhaustive search for novel multicomponent alloys with brute force and machine learning |
| title_full | Exhaustive search for novel multicomponent alloys with brute force and machine learning |
| title_fullStr | Exhaustive search for novel multicomponent alloys with brute force and machine learning |
| title_full_unstemmed | Exhaustive search for novel multicomponent alloys with brute force and machine learning |
| title_short | Exhaustive search for novel multicomponent alloys with brute force and machine learning |
| title_sort | exhaustive search for novel multicomponent alloys with brute force and machine learning |
| url | https://doi.org/10.1038/s41524-024-01452-x |
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