Phase field crystal modeling of grain boundary structures in diamond cubic systems
Blixt, Kevin H. LU and Hallberg, Håkan LU
(2024)
In Physical Review Materials
8(3).
- Abstract
Phase field crystal (PFC) modeling has proved to be a versatile numerical tool in the analysis of crystalline microstructures. Most often, however, the focus is put on bulk crystal behavior, while crystal defects such as grain boundaries (GBs) are less explored. This is, in particular, the case for crystal structures beyond fcc and bcc. In this work, the possibilities and challenges in adopting PFC to diamond cubic (DC) crystal structures is investigated. Three different PFC models are considered for this purpose. One of them was published previously, and two are modifications proposed in the present work. The models are compared in terms of both DC phase stabilization and their ability to provide relevant GB structures. The models... (More)
Phase field crystal (PFC) modeling has proved to be a versatile numerical tool in the analysis of crystalline microstructures. Most often, however, the focus is put on bulk crystal behavior, while crystal defects such as grain boundaries (GBs) are less explored. This is, in particular, the case for crystal structures beyond fcc and bcc. In this work, the possibilities and challenges in adopting PFC to diamond cubic (DC) crystal structures is investigated. Three different PFC models are considered for this purpose. One of them was published previously, and two are modifications proposed in the present work. The models are compared in terms of both DC phase stabilization and their ability to provide relevant GB structures. The models employ combinations of two- and three-point correlations, and the addition of a three-point correlation is found to be required for stabilization of the expected DC GB structures. It is concluded that although each of the models has limitations in terms of the GB structures which can be stabilized and performance in terms of phase stability, key PFC components for successful modeling of DC structures can be identified.
(Less)
- author
- Blixt, Kevin H.
LU
and Hallberg, Håkan
LU
- organization
- publishing date
- 2024-03
- type
- Contribution to journal
- publication status
- published
- subject
- in
- Physical Review Materials
- volume
- 8
- issue
- 3
- article number
- 033606
- publisher
- American Physical Society
- external identifiers
-
- scopus:85188179251
- ISSN
- 2475-9953
- DOI
- 10.1103/PhysRevMaterials.8.033606
- project
- Phase Field Crystal Modeling of Microstructure Mechanics
- language
- English
- LU publication?
- yes
- additional info
- Publisher Copyright: © 2024 authors. Published by the American Physical Society. Published by the American Physical Society under the terms of the "https://creativecommons.org/licenses/by/4.0/"Creative Commons Attribution 4.0 International license. Further distribution of this work must maintain attribution to the author(s) and the published article's title, journal citation, and DOI. Funded by "https://www.kb.se/samverkan-och-utveckling/oppen-tillgang-och-bibsamkonsortiet/bibsamkonsortiet.html"Bibsam.
- id
- a6ed77d6-17ae-4a69-b4c8-7a83a499d19a
- date added to LUP
- 2024-03-27 18:57:03
- date last changed
- 2024-04-04 11:26:54
@article{a6ed77d6-17ae-4a69-b4c8-7a83a499d19a,
abstract = {{<p>Phase field crystal (PFC) modeling has proved to be a versatile numerical tool in the analysis of crystalline microstructures. Most often, however, the focus is put on bulk crystal behavior, while crystal defects such as grain boundaries (GBs) are less explored. This is, in particular, the case for crystal structures beyond fcc and bcc. In this work, the possibilities and challenges in adopting PFC to diamond cubic (DC) crystal structures is investigated. Three different PFC models are considered for this purpose. One of them was published previously, and two are modifications proposed in the present work. The models are compared in terms of both DC phase stabilization and their ability to provide relevant GB structures. The models employ combinations of two- and three-point correlations, and the addition of a three-point correlation is found to be required for stabilization of the expected DC GB structures. It is concluded that although each of the models has limitations in terms of the GB structures which can be stabilized and performance in terms of phase stability, key PFC components for successful modeling of DC structures can be identified.</p>}},
author = {{Blixt, Kevin H. and Hallberg, Håkan}},
issn = {{2475-9953}},
language = {{eng}},
number = {{3}},
publisher = {{American Physical Society}},
series = {{Physical Review Materials}},
title = {{Phase field crystal modeling of grain boundary structures in diamond cubic systems}},
url = {{http://dx.doi.org/10.1103/PhysRevMaterials.8.033606}},
doi = {{10.1103/PhysRevMaterials.8.033606}},
volume = {{8}},
year = {{2024}},
}