Short-Range Order Based Ultra Fast Large-Scale Modeling of High-Entropy Alloys Article Swipe
Changning Niu
,
Lifeng Liu
·
YOU?
·
· 2024
· Open Access
·
· DOI: https://doi.org/10.48550/arxiv.2411.18906
YOU?
·
· 2024
· Open Access
·
· DOI: https://doi.org/10.48550/arxiv.2411.18906
High-Entropy Alloys (HEAs) exhibit complex atomic interactions, with short-range order (SRO) playing a critical role in determining their properties. Traditional methods, such as Monte Carlo generator of Special Quasirandom Structures within the Alloy Theoretic Automated Toolkit (ATAT-mcsqs), Super-cell Random Approximates (SCRAPs), and hybrid Monte Carlo-Molecular Dynamics (MC-MD) are often hindered by limited system sizes and high computational costs. In response, we introduce PyHEA, a Python-based toolkit with a high-performance C++ core that leverages global and local search algorithms, incremental SRO computations, and GPU acceleration for unprecedented efficiency. When constructing random HEAs, PyHEA achieves speedups exceeding 133,000x and 13,900x over ATAT-mcsqs and SCRAPs, respectively, while maintaining high accuracy. PyHEA also offers a flexible workflow that allows users to incorporate target SRO values from external simulations (e.g., LAMMPS or density functional theory (DFT)), thereby enabling more realistic and customizable HEA models. As a proof of concept, PyHEA successfully replicated literature results for a 256,000-atom Fe-Cr-Co system within minutes-an order-of-magnitude improvement over hybrid MC-MD approaches. This dramatic acceleration opens new possibilities for bridging theoretical insights and practical applications, paving the way for the efficient design of next-generation HEAs.
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Metadata
- Type
- preprint
- Language
- en
- Landing Page
- http://arxiv.org/abs/2411.18906
- https://arxiv.org/pdf/2411.18906
- OA Status
- green
- Related Works
- 10
- OpenAlex ID
- https://openalex.org/W4405029784
All OpenAlex metadata
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- OpenAlex ID
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https://openalex.org/W4405029784Canonical identifier for this work in OpenAlex
- DOI
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https://doi.org/10.48550/arxiv.2411.18906Digital Object Identifier
- Title
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Short-Range Order Based Ultra Fast Large-Scale Modeling of High-Entropy AlloysWork title
- Type
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preprintOpenAlex work type
- Language
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enPrimary language
- Publication year
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2024Year of publication
- Publication date
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2024-11-28Full publication date if available
- Authors
-
Changning Niu, Lifeng LiuList of authors in order
- Landing page
-
https://arxiv.org/abs/2411.18906Publisher landing page
- PDF URL
-
https://arxiv.org/pdf/2411.18906Direct link to full text PDF
- Open access
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YesWhether a free full text is available
- OA status
-
greenOpen access status per OpenAlex
- OA URL
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https://arxiv.org/pdf/2411.18906Direct OA link when available
- Concepts
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High entropy alloys, Short range order, Statistical physics, Scale (ratio), Materials science, Range (aeronautics), Physics, Metallurgy, Condensed matter physics, Alloy, Composite material, Quantum mechanicsTop concepts (fields/topics) attached by OpenAlex
- Cited by
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0Total citation count in OpenAlex
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10Other works algorithmically related by OpenAlex
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| abstract_inverted_index.next-generation | 183 |
| abstract_inverted_index.high-performance | 68 |
| abstract_inverted_index.order-of-magnitude | 156 |
| cited_by_percentile_year | |
| countries_distinct_count | 0 |
| institutions_distinct_count | 2 |
| citation_normalized_percentile |