Mechanical Response of FeNiCrCoAl High-Entropy Alloys at the Nanoscale: Predictions from Molecular Dynamics
The mechanical response of high-entropy alloys (HEAs), specifically the FeNiCrCoAl HEA, was studied at both bulk and nanoparticle scales using molecular dynamics simulations. These simulations were performed using the LAMMPS software with an Embedded Atom Method (EAM) potential. The results show tha...
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MDPI AG
2025-04-01
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| Series: | Nanomaterials |
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| Online Access: | https://www.mdpi.com/2079-4991/15/9/652 |
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| author | Ernesto Amaro Joaly Delgado-Alvarez Jairo Andrés Martínez-Uribe Sergio Mejía-Rosales |
| author_facet | Ernesto Amaro Joaly Delgado-Alvarez Jairo Andrés Martínez-Uribe Sergio Mejía-Rosales |
| author_sort | Ernesto Amaro |
| collection | DOAJ |
| description | The mechanical response of high-entropy alloys (HEAs), specifically the FeNiCrCoAl HEA, was studied at both bulk and nanoparticle scales using molecular dynamics simulations. These simulations were performed using the LAMMPS software with an Embedded Atom Method (EAM) potential. The results show that Bulk HEAs exhibited enhanced hardening and plasticity, while in nanoparticles, distinct deformation patterns were observed, including nanotwin formation, V-shaped stacking fault planes, and intermittent dislocation activity due to free surface effects. The crystallographic orientation with respect to the compression significantly affected the deformation mechanisms, with the [100] direction favoring progressive hardening, while the [110] and [111] directions exhibited different stacking fault and dislocation dynamics. A detailed analysis using von Mises stress and dislocation analysis provided insights into the effects of scale on mechanical properties. |
| format | Article |
| id | doaj-art-89f91893810e4e5080ca71cb8b654469 |
| institution | DOAJ |
| issn | 2079-4991 |
| language | English |
| publishDate | 2025-04-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Nanomaterials |
| spelling | doaj-art-89f91893810e4e5080ca71cb8b6544692025-08-20T02:59:15ZengMDPI AGNanomaterials2079-49912025-04-0115965210.3390/nano15090652Mechanical Response of FeNiCrCoAl High-Entropy Alloys at the Nanoscale: Predictions from Molecular DynamicsErnesto Amaro0Joaly Delgado-Alvarez1Jairo Andrés Martínez-Uribe2Sergio Mejía-Rosales3Facultad de Ciencias Físico-Matemáticas, Universidad Autónoma de Nuevo León, San Nicolás de los Garza 66455, NL, MexicoFacultad de Ciencias Físico-Matemáticas, Universidad Autónoma de Nuevo León, San Nicolás de los Garza 66455, NL, MexicoCentro de Investigación en Ciencias Físico-Matemáticas (CICFIM), Facultad de Ciencias Físico-Matemáticas, Universidad Autónoma de Nuevo León, San Nicolás de los Garza 66455, NL, MexicoCentro de Investigación en Ciencias Físico-Matemáticas (CICFIM), Facultad de Ciencias Físico-Matemáticas, Universidad Autónoma de Nuevo León, San Nicolás de los Garza 66455, NL, MexicoThe mechanical response of high-entropy alloys (HEAs), specifically the FeNiCrCoAl HEA, was studied at both bulk and nanoparticle scales using molecular dynamics simulations. These simulations were performed using the LAMMPS software with an Embedded Atom Method (EAM) potential. The results show that Bulk HEAs exhibited enhanced hardening and plasticity, while in nanoparticles, distinct deformation patterns were observed, including nanotwin formation, V-shaped stacking fault planes, and intermittent dislocation activity due to free surface effects. The crystallographic orientation with respect to the compression significantly affected the deformation mechanisms, with the [100] direction favoring progressive hardening, while the [110] and [111] directions exhibited different stacking fault and dislocation dynamics. A detailed analysis using von Mises stress and dislocation analysis provided insights into the effects of scale on mechanical properties.https://www.mdpi.com/2079-4991/15/9/652FeNiCrCoAl high-entropy alloysdislocation dynamicsstress–strain behaviorsimulated STEM micrographsmechanical properties at the nanoscale |
| spellingShingle | Ernesto Amaro Joaly Delgado-Alvarez Jairo Andrés Martínez-Uribe Sergio Mejía-Rosales Mechanical Response of FeNiCrCoAl High-Entropy Alloys at the Nanoscale: Predictions from Molecular Dynamics Nanomaterials FeNiCrCoAl high-entropy alloys dislocation dynamics stress–strain behavior simulated STEM micrographs mechanical properties at the nanoscale |
| title | Mechanical Response of FeNiCrCoAl High-Entropy Alloys at the Nanoscale: Predictions from Molecular Dynamics |
| title_full | Mechanical Response of FeNiCrCoAl High-Entropy Alloys at the Nanoscale: Predictions from Molecular Dynamics |
| title_fullStr | Mechanical Response of FeNiCrCoAl High-Entropy Alloys at the Nanoscale: Predictions from Molecular Dynamics |
| title_full_unstemmed | Mechanical Response of FeNiCrCoAl High-Entropy Alloys at the Nanoscale: Predictions from Molecular Dynamics |
| title_short | Mechanical Response of FeNiCrCoAl High-Entropy Alloys at the Nanoscale: Predictions from Molecular Dynamics |
| title_sort | mechanical response of fenicrcoal high entropy alloys at the nanoscale predictions from molecular dynamics |
| topic | FeNiCrCoAl high-entropy alloys dislocation dynamics stress–strain behavior simulated STEM micrographs mechanical properties at the nanoscale |
| url | https://www.mdpi.com/2079-4991/15/9/652 |
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