Rapid Algorithm for Creation of Machine Learning Potential for Viscosity Calculation of Liquid Ni30Fe70

The use of machine learning methods in materials modeling is a powerful tool for reproducing the properties of a medium with an accuracy close to ab initio calculations. Describing the properties of even binary disordered systems is a nontrivial task due to the complexity of finding the global minimum of potential energy to describe the medium. This problem can be solved using machine learning methods. Using the deep learning method implemented in the DeePMD package, we demonstrate that a machine-learned potential can be obtained for calculating the viscosity of Ni30Fe70 melt using classical molecular dynamics. Moreover, the accuracy of viscosity calculation will be close to the experimental one. This result opens up prospects for developing procedures to rapidly obtain potentials for modeling the dynamic properties of binary alloys.

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Publication Details

Journal
High Energy Chemistry
Published
2025-12-01
DOI
https://doi.org/10.1134/s0018143925700808
Primary Topic
Machine Learning in Materials Science
Type
article
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article

Rapid Algorithm for Creation of Machine Learning Potential for Viscosity Calculation of Liquid Ni30Fe70

A. A. Tsygankov
High Energy Chemistry
Machine Learning in Materials Science
article

Rapid Algorithm for Creation of Machine Learning Potential for Viscosity Calculation of Liquid Ni30Fe70

A. A. Tsygankov
article en

Abstract

The use of machine learning methods in materials modeling is a powerful tool for reproducing the properties of a medium with an accuracy close to ab initio calculations. Describing the properties of even binary disordered systems is a nontrivial task due to the complexity of finding the global minimum of potential energy to describe the medium. This problem can be solved using machine learning methods. Using the deep learning method implemented in the DeePMD package, we demonstrate that a machine-learned potential can be obtained for calculating the viscosity of Ni30Fe70 melt using classical molecular dynamics. Moreover, the accuracy of viscosity calculation will be close to the experimental one. This result opens up prospects for developing procedures to rapidly obtain potentials for modeling the dynamic properties of binary alloys.

High Energy ChemistryVol. 59(S2)
Kazan Federal University (RU), Udmurt Federal Research Center, Ural Branch of the Russian Academy of Sciences (RU)
Industry, innovation and infrastructure
Openalex Percentile: Top 46%
Machine Learning in Materials Science
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Rapid Algorithm for Creation of Machine Learning Potential for Viscosity Calculation of Liquid Ni30Fe70 — A. A. Tsygankov · High Energy Chemistry (2025) | TGRS Research Map | TGRS