Segregation of Phosphorus and Silicon at the Grain Boundary in Bcc Iron via Machine-Learned Force Fields

Segregation of Phosphorus and Silicon at the Grain Boundary in Bcc Iron via Machine-Learned Force Fields

The study of the effects of impurity on grain boundaries is a critical aspect of materials science, particularly when it comes to understanding and controlling the properties of materials for specific applications. One of the related key issues is the segregation preference of impurity atoms in the...

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Bibliographic Details
Main Authors: Miroslav Černý, Petr Šesták
Format: Article
Language:English
Published: MDPI AG 2024-01-01
Series:Crystals
Subjects:
DFT calculations
machine learning
grain boundaries
impurity segregation
Online Access:https://www.mdpi.com/2073-4352/14/1/74

Internet

https://www.mdpi.com/2073-4352/14/1/74

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