Modified embedded-atom method interatomic potentials for Mg–Al–Ca and Mg–Al–Zn ternary systems
Al, Ca, and Zn are representative commercial alloying elements for Mg alloys. To investigate the effects of these elements on the deformation and recrystallization behaviors of Mg alloys, we develop interatomic potentials for the Al–Ca, Al–Zn, Mg–Al–Ca and Mg–Al–Zn systems based on the second neares...
Main Authors: | , , |
---|---|
Format: | Article |
Language: | English |
Published: |
KeAi Communications Co., Ltd.
2021-01-01
|
Series: | Journal of Magnesium and Alloys |
Subjects: | |
Online Access: | http://www.sciencedirect.com/science/article/pii/S2213956720301559 |
id |
doaj-16e6c089346c455cb789c791d61da412 |
---|---|
record_format |
Article |
spelling |
doaj-16e6c089346c455cb789c791d61da4122021-02-05T15:31:14ZengKeAi Communications Co., Ltd.Journal of Magnesium and Alloys2213-95672021-01-0191317335Modified embedded-atom method interatomic potentials for Mg–Al–Ca and Mg–Al–Zn ternary systemsHyo-Sun Jang0Donghyuk Seol1Byeong-Joo Lee2Department of Materials Science and Engineering, Pohang University of Science and Technology (POSTECH), Pohang 37673, Republic of KoreaDepartment of Materials Science and Engineering, Pohang University of Science and Technology (POSTECH), Pohang 37673, Republic of KoreaCorresponding author.; Department of Materials Science and Engineering, Pohang University of Science and Technology (POSTECH), Pohang 37673, Republic of KoreaAl, Ca, and Zn are representative commercial alloying elements for Mg alloys. To investigate the effects of these elements on the deformation and recrystallization behaviors of Mg alloys, we develop interatomic potentials for the Al–Ca, Al–Zn, Mg–Al–Ca and Mg–Al–Zn systems based on the second nearest-neighbor modified embedded-atom method formalism. The developed potentials describe structural, elastic, and thermodynamic properties of compounds and solutions of associated alloy systems in reasonable agreement with experimental data and higher-level calculations. The applicability of these potentials to the present investigation is confirmed by calculating the generalized stacking fault energy for various slip systems and the segregation energy on twin boundaries of the Mg–Al–Ca and Mg–Al–Zn alloys, accompanied with the thermal expansion coefficient and crystal structure maintenance of stable compounds in those alloys.http://www.sciencedirect.com/science/article/pii/S22139567203015592NN MEAMInteratomic potentialMg–Al–CaMg–Al–ZnAtomistic simulation |
collection |
DOAJ |
language |
English |
format |
Article |
sources |
DOAJ |
author |
Hyo-Sun Jang Donghyuk Seol Byeong-Joo Lee |
spellingShingle |
Hyo-Sun Jang Donghyuk Seol Byeong-Joo Lee Modified embedded-atom method interatomic potentials for Mg–Al–Ca and Mg–Al–Zn ternary systems Journal of Magnesium and Alloys 2NN MEAM Interatomic potential Mg–Al–Ca Mg–Al–Zn Atomistic simulation |
author_facet |
Hyo-Sun Jang Donghyuk Seol Byeong-Joo Lee |
author_sort |
Hyo-Sun Jang |
title |
Modified embedded-atom method interatomic potentials for Mg–Al–Ca and Mg–Al–Zn ternary systems |
title_short |
Modified embedded-atom method interatomic potentials for Mg–Al–Ca and Mg–Al–Zn ternary systems |
title_full |
Modified embedded-atom method interatomic potentials for Mg–Al–Ca and Mg–Al–Zn ternary systems |
title_fullStr |
Modified embedded-atom method interatomic potentials for Mg–Al–Ca and Mg–Al–Zn ternary systems |
title_full_unstemmed |
Modified embedded-atom method interatomic potentials for Mg–Al–Ca and Mg–Al–Zn ternary systems |
title_sort |
modified embedded-atom method interatomic potentials for mg–al–ca and mg–al–zn ternary systems |
publisher |
KeAi Communications Co., Ltd. |
series |
Journal of Magnesium and Alloys |
issn |
2213-9567 |
publishDate |
2021-01-01 |
description |
Al, Ca, and Zn are representative commercial alloying elements for Mg alloys. To investigate the effects of these elements on the deformation and recrystallization behaviors of Mg alloys, we develop interatomic potentials for the Al–Ca, Al–Zn, Mg–Al–Ca and Mg–Al–Zn systems based on the second nearest-neighbor modified embedded-atom method formalism. The developed potentials describe structural, elastic, and thermodynamic properties of compounds and solutions of associated alloy systems in reasonable agreement with experimental data and higher-level calculations. The applicability of these potentials to the present investigation is confirmed by calculating the generalized stacking fault energy for various slip systems and the segregation energy on twin boundaries of the Mg–Al–Ca and Mg–Al–Zn alloys, accompanied with the thermal expansion coefficient and crystal structure maintenance of stable compounds in those alloys. |
topic |
2NN MEAM Interatomic potential Mg–Al–Ca Mg–Al–Zn Atomistic simulation |
url |
http://www.sciencedirect.com/science/article/pii/S2213956720301559 |
work_keys_str_mv |
AT hyosunjang modifiedembeddedatommethodinteratomicpotentialsformgalcaandmgalznternarysystems AT donghyukseol modifiedembeddedatommethodinteratomicpotentialsformgalcaandmgalznternarysystems AT byeongjoolee modifiedembeddedatommethodinteratomicpotentialsformgalcaandmgalznternarysystems |
_version_ |
1724283438647738368 |