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

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216305%3A26620%2F24%3APU151138" target="_blank" >RIV/00216305:26620/24:PU151138 - isvavai.cz</a>

Result on the web

<a href="https://www.mdpi.com/2073-4352/14/1/74" target="_blank" >https://www.mdpi.com/2073-4352/14/1/74</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.3390/cryst14010074" target="_blank" >10.3390/cryst14010074</a>

Result language

angličtina

Original language name

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

Original language description

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 grain boundary region. In this paper, we employed the on-the-fly machine learning to generate force fields, which were subsequently used to calculate the segregation energies of phosphorus and silicon in bcc iron containing the n-ary sumation 5(310)[001] grain boundary. The generated force fields were successfully benchmarked using ab initio data. Our further calculations considered impurity atoms at a number of possible interstitial and substitutional segregation sites. Our predictions of the preferred sites agree with the experimental observations. Planar concentration of impurity atoms affects the segregation energy and, moreover, can change the preferred segregation sites.

Czech name

—

Czech description

—

Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

—

OECD FORD branch

10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Project

<a href="/en/project/GA20-08130S" target="_blank" >GA20-08130S: Role of Entropy in Materials Science: Grain Boundary Segregation</a><br>

Continuities

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year

2024

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Crystals

ISSN

2073-4352

e-ISSN

—

Volume of the periodical

14

Issue of the periodical within the volume

1

Country of publishing house

CH - SWITZERLAND

Number of pages

11

Pages from-to

„“-„“

UT code for WoS article

001148946200001

EID of the result in the Scopus database

2-s2.0-85183435674