Scenarios of structure formation in ternar nanoparticles based on Pd-Pt in the presence of dopant Ni
In this work, scenarios of structure formation in ternary nanoparticles based on platinum and palladium of four stoichiometric compositions of different sizes were studied, with nickel acting as a dopant. Two alternative methods were used: the molecular dynamics method (implemented in the open sourc...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | Russian |
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Tver State University
2023-12-01
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| Series: | Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов |
| Subjects: | |
| Online Access: | https://physchemaspects.ru/2023/doi-10-26456-pcascnn-2023-15-507/?lang=en |
| _version_ | 1797417398822764544 |
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| author | N.I. Nepsha D.N. Sokolov E.S. Mitinev A.A. Taktarov N.Yu. Sdobnyakov |
| author_facet | N.I. Nepsha D.N. Sokolov E.S. Mitinev A.A. Taktarov N.Yu. Sdobnyakov |
| author_sort | N.I. Nepsha |
| collection | DOAJ |
| description | In this work, scenarios of structure formation in ternary nanoparticles based on platinum and palladium of four stoichiometric compositions of different sizes were studied, with nickel acting as a dopant. Two alternative methods were used: the molecular dynamics method (implemented in the open source software LAMMPS) and the Monte Carlo method (implemented in the Metropolis scheme). In addition, to describe the interatomic interaction, two versions of force fields were used: the modified tight-binding potential (when implementing the molecular dynamics and Monte Carlo methods) and the embedded atom potential (when implementing the molecular dynamics method). Based on the results of a series of computer experiments, it was found that palladium atoms have increased segregation to the surface. At a cooling rate of 0,1 K/ps, an ordered crystalline FCC structure with inclusions of the HCP phase is formed. With an increase in the nickel dopant content to 20% in the ternary Pd-Pt-Ni nanoparticle, the identifiable local structure becomes more complex, both in terms of the number of phases and in terms of structural segregation. |
| first_indexed | 2024-03-09T06:19:13Z |
| format | Article |
| id | doaj.art-d6e96bceccbc41909d6fe20daaa2d7ae |
| institution | Directory Open Access Journal |
| issn | 2226-4442 2658-4360 |
| language | Russian |
| last_indexed | 2024-03-09T06:19:13Z |
| publishDate | 2023-12-01 |
| publisher | Tver State University |
| record_format | Article |
| series | Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов |
| spelling | doaj.art-d6e96bceccbc41909d6fe20daaa2d7ae2023-12-03T11:50:21ZrusTver State UniversityФизико-химические аспекты изучения кластеров, наноструктур и наноматериалов2226-44422658-43602023-12-011550751910.26456/pcascnn/2023.15.507Scenarios of structure formation in ternar nanoparticles based on Pd-Pt in the presence of dopant NiN.I. Nepsha0D.N. Sokolov1E.S. Mitinev2A.A. Taktarov3N.Yu. Sdobnyakov4Tver State University, Tver, RussiaTver State University, Tver, RussiaTver State University, Tver, RussiaTver State University, Tver, RussiaTver State University, Tver, RussiaIn this work, scenarios of structure formation in ternary nanoparticles based on platinum and palladium of four stoichiometric compositions of different sizes were studied, with nickel acting as a dopant. Two alternative methods were used: the molecular dynamics method (implemented in the open source software LAMMPS) and the Monte Carlo method (implemented in the Metropolis scheme). In addition, to describe the interatomic interaction, two versions of force fields were used: the modified tight-binding potential (when implementing the molecular dynamics and Monte Carlo methods) and the embedded atom potential (when implementing the molecular dynamics method). Based on the results of a series of computer experiments, it was found that palladium atoms have increased segregation to the surface. At a cooling rate of 0,1 K/ps, an ordered crystalline FCC structure with inclusions of the HCP phase is formed. With an increase in the nickel dopant content to 20% in the ternary Pd-Pt-Ni nanoparticle, the identifiable local structure becomes more complex, both in terms of the number of phases and in terms of structural segregation.https://physchemaspects.ru/2023/doi-10-26456-pcascnn-2023-15-507/?lang=enmolecular dynamics methodmonte carlo methodembedded atom potentialmodified tight-binding potentialpolyhedral template matching methodbimetallic and ternary nanoparticlesnickelpalladiumplatinumstructure formationmelting and crystallization temperatures |
| spellingShingle | N.I. Nepsha D.N. Sokolov E.S. Mitinev A.A. Taktarov N.Yu. Sdobnyakov Scenarios of structure formation in ternar nanoparticles based on Pd-Pt in the presence of dopant Ni Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов molecular dynamics method monte carlo method embedded atom potential modified tight-binding potential polyhedral template matching method bimetallic and ternary nanoparticles nickel palladium platinum structure formation melting and crystallization temperatures |
| title | Scenarios of structure formation in ternar nanoparticles based on Pd-Pt in the presence of dopant Ni |
| title_full | Scenarios of structure formation in ternar nanoparticles based on Pd-Pt in the presence of dopant Ni |
| title_fullStr | Scenarios of structure formation in ternar nanoparticles based on Pd-Pt in the presence of dopant Ni |
| title_full_unstemmed | Scenarios of structure formation in ternar nanoparticles based on Pd-Pt in the presence of dopant Ni |
| title_short | Scenarios of structure formation in ternar nanoparticles based on Pd-Pt in the presence of dopant Ni |
| title_sort | scenarios of structure formation in ternar nanoparticles based on pd pt in the presence of dopant ni |
| topic | molecular dynamics method monte carlo method embedded atom potential modified tight-binding potential polyhedral template matching method bimetallic and ternary nanoparticles nickel palladium platinum structure formation melting and crystallization temperatures |
| url | https://physchemaspects.ru/2023/doi-10-26456-pcascnn-2023-15-507/?lang=en |
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