| Title: | Surface phase diagrams of pristine and hydroxylated barium hexaferrite surfaces from first-principles atomistic thermodynamics |
|---|
| Authors: | ID Poberžnik, Matic, Institut "Jožef Stefan" (Author)
ID Herrero-Saboya, Gabriela (Author)
ID Makovec, Darko, Institut "Jožef Stefan" (Author)
ID Lisjak, Darja, Institut "Jožef Stefan" (Author)
ID Martin-Samos, Layla (Author) |
|---|
| Files: |  URL - Source URL, visit https://www.sciencedirect.com/science/article/pii/S0169433223015696?via%3Dihub
 PDF - Presentation file, download (3,45 MB)
MD5: A40AC9EFD590488C72D070DA51F133BB
Description: Raziskovalni podatki so na voljo na strani: https://zenodo.org/records/14718425.
|
|---|
| Language: | English |
|---|
| Typology: | 1.01 - Original Scientific Article |
|---|
| Organization: |  IJS - Jožef Stefan Institute
|
|---|
| Abstract: | Barium hexaferrite (BHF) is a ferrimagnet, whose hexagonal unit cell presents five iron crystallographic sites along the -axis. At the nanoscale, BHF nanoparticles grow in the form of platelets, characterized by a low thickness along its principal magnetization axis ( -axis), displaying uniaxial magnetic anisotropy with the easy axis pointing perpendicular to the platelet. This unique property of BHF nanoplatelets has lead to a variety of novel applications, which often require surface functionalization. However, it has been observed that the nanoplatelets display two different surface morphologies depending on the stage/conditions of preparation. To ground these experimental observations, we employ the ab initio thermodynamics framework to perform a systematic investigation of the thermodynamic stability of BHF bulk terminations under a wide range of chemical conditions. We calculate the surface phase diagrams of pristine and hydroxylated bulk terminations along the -axis. For pristine terminations, two different iron terminated surfaces are preferred: the barium containing 2b termination (Ba-rich conditions) and the 4f iron terminated surface (Ba-poor conditions). In the presence of water, the hydroxylated oxygen-terminated surfaces (12k-O) are identified as the most stable ones at Ba-poor conditions and low pH values, whereas the hydroxylated 2b surface is preferred at high pH and Ba-rich conditions. |
|---|
| Publication status: | Published |
|---|
| Publication version: | Preprint, working version of publication, not peer-reviewed |
|---|
| Publication date: | 27.06.2023 |
|---|
| Publisher: | Elsevier |
|---|
| Year of publishing: | 2023 |
|---|
| Number of pages: | str. 1-12 |
|---|
| Numbering: | Vol. 637, [article no.] 157890 |
|---|
| Source: | Nizozemska |
|---|
| PID: | 20.500.12556/DiRROS-21963  |
|---|
| UDC: | 542.913 |
|---|
| ISSN on article: | 1873-5584 |
|---|
| DOI: | doi.org/10.1016/j.apsusc.2023.157890 |
|---|
| COBISS.SI-ID: | 157316867 |
|---|
| Copyright: | © 2023 Elsevier B.V. |
|---|
| Note: | Nasl. z nasl. zaslona;
Opis vira z dne 30. 6. 2023;
|
|---|
| Publication date in DiRROS: | 15.04.2025 |
|---|
| Views: | 598 |
|---|
| Downloads: | 286 |
|---|
| Metadata: |    |
|---|
|
:
|
Copy citation |
|---|
| | | | Share: |  |
|---|
Hover the mouse pointer over a document title to show the abstract or click
on the title to get all document metadata. |
