Surface stress calculations for nanoparticles and cavities in aluminum, silicon, and iron: influence of pressure and validity of the Young-Laplace equation
Abstract This study is dedicated to the determination of the surface energy and stress of nanoparticles and cavities in presence of pressure, and to the evaluation of the accuracy of the Young-Laplace equation for these systems. Procedures are proposed to extract those quantities from classical inte...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
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SpringerOpen
2021-09-01
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| Series: | Materials Theory |
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| Online Access: | https://doi.org/10.1186/s41313-021-00028-2 |
| _version_ | 1819102762870243328 |
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| author | Laurent Pizzagalli Marie-Laure David |
| author_facet | Laurent Pizzagalli Marie-Laure David |
| author_sort | Laurent Pizzagalli |
| collection | DOAJ |
| description | Abstract This study is dedicated to the determination of the surface energy and stress of nanoparticles and cavities in presence of pressure, and to the evaluation of the accuracy of the Young-Laplace equation for these systems. Procedures are proposed to extract those quantities from classical interatomic potentials calculations, carried out for three distinct materials: aluminum, silicon, and iron. Our investigations first reveal the increase of surface energy and stress of nanoparticles as a function of pressure. On the contrary we find a significant decrease for cavities, which can be correlated to the initiation of plastic deformation at high pressure. We show that the Young-Laplace equation should not be used for quantitative predictions when the Laplace pressure is computed with a constant surface energy value, as usually done in the literature. Instead, a significant improvement is obtained by using the diameter and pressure-dependent surface stress. In that case, the Young-Laplace equation can be used with a reasonable accuracy at low pressures for nanoparticles with diameters as low as 4 nm, and 2 nm for cavities. At lower sizes, or high pressures, a severely limiting factor is the challenge of extracting meaningful surface stress values. |
| first_indexed | 2024-12-22T01:39:43Z |
| format | Article |
| id | doaj.art-e4d0cc7e4b124154b397e89a32c21237 |
| institution | Directory Open Access Journal |
| issn | 2509-8012 |
| language | English |
| last_indexed | 2024-12-22T01:39:43Z |
| publishDate | 2021-09-01 |
| publisher | SpringerOpen |
| record_format | Article |
| series | Materials Theory |
| spelling | doaj.art-e4d0cc7e4b124154b397e89a32c212372022-12-21T18:43:17ZengSpringerOpenMaterials Theory2509-80122021-09-015111810.1186/s41313-021-00028-2Surface stress calculations for nanoparticles and cavities in aluminum, silicon, and iron: influence of pressure and validity of the Young-Laplace equationLaurent Pizzagalli0Marie-Laure David1Departement of Physics and Mechanics of Materials, Institut P ′, CNRS UPR 3346, Université de Poitiers, SP2MIDepartement of Physics and Mechanics of Materials, Institut P ′, CNRS UPR 3346, Université de Poitiers, SP2MIAbstract This study is dedicated to the determination of the surface energy and stress of nanoparticles and cavities in presence of pressure, and to the evaluation of the accuracy of the Young-Laplace equation for these systems. Procedures are proposed to extract those quantities from classical interatomic potentials calculations, carried out for three distinct materials: aluminum, silicon, and iron. Our investigations first reveal the increase of surface energy and stress of nanoparticles as a function of pressure. On the contrary we find a significant decrease for cavities, which can be correlated to the initiation of plastic deformation at high pressure. We show that the Young-Laplace equation should not be used for quantitative predictions when the Laplace pressure is computed with a constant surface energy value, as usually done in the literature. Instead, a significant improvement is obtained by using the diameter and pressure-dependent surface stress. In that case, the Young-Laplace equation can be used with a reasonable accuracy at low pressures for nanoparticles with diameters as low as 4 nm, and 2 nm for cavities. At lower sizes, or high pressures, a severely limiting factor is the challenge of extracting meaningful surface stress values.https://doi.org/10.1186/s41313-021-00028-2TheoryYoung-Laplace equationSurface stressNanoparticlesCavities |
| spellingShingle | Laurent Pizzagalli Marie-Laure David Surface stress calculations for nanoparticles and cavities in aluminum, silicon, and iron: influence of pressure and validity of the Young-Laplace equation Materials Theory Theory Young-Laplace equation Surface stress Nanoparticles Cavities |
| title | Surface stress calculations for nanoparticles and cavities in aluminum, silicon, and iron: influence of pressure and validity of the Young-Laplace equation |
| title_full | Surface stress calculations for nanoparticles and cavities in aluminum, silicon, and iron: influence of pressure and validity of the Young-Laplace equation |
| title_fullStr | Surface stress calculations for nanoparticles and cavities in aluminum, silicon, and iron: influence of pressure and validity of the Young-Laplace equation |
| title_full_unstemmed | Surface stress calculations for nanoparticles and cavities in aluminum, silicon, and iron: influence of pressure and validity of the Young-Laplace equation |
| title_short | Surface stress calculations for nanoparticles and cavities in aluminum, silicon, and iron: influence of pressure and validity of the Young-Laplace equation |
| title_sort | surface stress calculations for nanoparticles and cavities in aluminum silicon and iron influence of pressure and validity of the young laplace equation |
| topic | Theory Young-Laplace equation Surface stress Nanoparticles Cavities |
| url | https://doi.org/10.1186/s41313-021-00028-2 |
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