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American Journal of Innovative Research & Applied Sciences
|
American Journal of innovative
Research & Applied Sciences
Research & Applied Sciences
ISSN 2429-5396 (Online)
OCLC Number: 920041286
OCLC Number: 920041286
Authors Contact
*Correspondant author and authors Copyright © 2023:
| Dimbimalala, Randrianasoloharisoa 1*| Iando, Rinah Razafinjatovo 1 | and | Fils, Lahatra Razafindramisa 1 |
Affiliation.
1. Université d’Antananarivo | Département de Physique | Laboratoire de Physique de la Matière et du Rayonnement | Antananarivo | Madagascar |
This article is made freely available as part of this journal's Open Access: ID | Dimbimalala-Ref2-2-17ajiras290823 |
*Correspondant author and authors Copyright © 2023:
| Dimbimalala, Randrianasoloharisoa 1*| Iando, Rinah Razafinjatovo 1 | and | Fils, Lahatra Razafindramisa 1 |
Affiliation.
1. Université d’Antananarivo | Département de Physique | Laboratoire de Physique de la Matière et du Rayonnement | Antananarivo | Madagascar |
This article is made freely available as part of this journal's Open Access: ID | Dimbimalala-Ref2-2-17ajiras290823 |
ABSTRACT
Background: Palladium is a metal with numerous intriguing applications, particularly in catalysis, owing to its unique electronic properties. These electronic and catalytic characteristics are significantly influenced by its crystallographic structure. Palladium possesses a face-centered cubic (fcc) structure. Objectives: The principal aim of this study is to investigate the impact of temperature on the structure formed when palladium shells are deposited onto a palladium substrate. Methods: We employed the classical molecular dynamics method to simulate the growth process and determine the structure of the layers formed as atoms are deposited individually. The atomic interactions within the system were represented by the Embedded Atom Method (EAM) potential. Our approach involved constructing substrates, each composed of five layers of palladium oriented in the (111) direction. These various substrates were then subjected to different temperatures ranging from 150K to 1000K. Palladium atoms were subsequently deposited onto the substrates to create layers, and the interlayer and interatomic distances were assessed to determine the structure of the deposited layers. Results: In general, as temperature increases, both interlayer distances of substrates and adatoms also increase. Conversely, for adatoms, this distance decreases as one moves from the inner layers towards the surface layers at each temperature, converging toward the value of bulk palladium. Regarding interatomic distances, our results indicate that they increase with temperature, but they remain in close proximity to the distances observed in solid palladium. Analysis of the atomic arrangements reveals a tendency towards obtaining more fcc structures as the temperature rises. Conclusions: This study has provided insights into the influence of temperature on the formation of fcc structures during the deposition of palladium layers. The findings demonstrate that higher temperatures lead to increased distances between layers and atoms. Nevertheless, these distances remain similar to those found in solid palladium. Additionally, the rise in temperature promotes the prevalence of fcc structures at the expense of hcp structures.
Keywords: Thin films, thin layers, Embedded Atom Method.
Background: Palladium is a metal with numerous intriguing applications, particularly in catalysis, owing to its unique electronic properties. These electronic and catalytic characteristics are significantly influenced by its crystallographic structure. Palladium possesses a face-centered cubic (fcc) structure. Objectives: The principal aim of this study is to investigate the impact of temperature on the structure formed when palladium shells are deposited onto a palladium substrate. Methods: We employed the classical molecular dynamics method to simulate the growth process and determine the structure of the layers formed as atoms are deposited individually. The atomic interactions within the system were represented by the Embedded Atom Method (EAM) potential. Our approach involved constructing substrates, each composed of five layers of palladium oriented in the (111) direction. These various substrates were then subjected to different temperatures ranging from 150K to 1000K. Palladium atoms were subsequently deposited onto the substrates to create layers, and the interlayer and interatomic distances were assessed to determine the structure of the deposited layers. Results: In general, as temperature increases, both interlayer distances of substrates and adatoms also increase. Conversely, for adatoms, this distance decreases as one moves from the inner layers towards the surface layers at each temperature, converging toward the value of bulk palladium. Regarding interatomic distances, our results indicate that they increase with temperature, but they remain in close proximity to the distances observed in solid palladium. Analysis of the atomic arrangements reveals a tendency towards obtaining more fcc structures as the temperature rises. Conclusions: This study has provided insights into the influence of temperature on the formation of fcc structures during the deposition of palladium layers. The findings demonstrate that higher temperatures lead to increased distances between layers and atoms. Nevertheless, these distances remain similar to those found in solid palladium. Additionally, the rise in temperature promotes the prevalence of fcc structures at the expense of hcp structures.
Keywords: Thin films, thin layers, Embedded Atom Method.
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| SEPTEMBER | VOLUME 17 | ISSUE N° 3 | 2023 |
| ARTICLES | Am. J. innov. res. appl. sci. Volume 17, Issue - 3 Pages 176-182 (September 2023)
SIMULATION OF PALLADIUM GROWTH BY CLASSICAL MOLECULAR DYNAMIC
| Dimbimalala, Randrianasoloharisoa| Iando, Rinah Razafinjatovo | and | Fils, Lahatra Razafindramisa |. Am. J. innov. res. appl. sci. 2023; 17(3):176-182.
| PDF FULL TEXT | | XML FILE | | Abstract and Author Contact |
| Dimbimalala, Randrianasoloharisoa| Iando, Rinah Razafinjatovo | and | Fils, Lahatra Razafindramisa |. Am. J. innov. res. appl. sci. 2023; 17(3):176-182.
| PDF FULL TEXT | | XML FILE | | Abstract and Author Contact |