Modelling of the L12 → FCC phase transition in Cu3Au nanoclusters
Boundaries of thermal stability of the initial L12 phase in clusters of Cu3Au nano-alloy of up to 8 nm in size were investigated by molecular dynamics method using a modified tight-binding potential TB-SMA. It is shown that under the influence of the temperature factor FCC structure in Cu3Au cluste...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | Russian |
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Tver State University
2017-12-01
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| Series: | Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов |
| Subjects: | |
| Online Access: | http://physchemaspects.ru/archives/2017/fh2017-doi-10-26456-pcascnn-2017-9-153.pdf |
| _version_ | 1828467549101096960 |
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| author | Yu.Ya. Gafner S.L. Gafner L.V. Redel I.S. Zamulin |
| author_facet | Yu.Ya. Gafner S.L. Gafner L.V. Redel I.S. Zamulin |
| author_sort | Yu.Ya. Gafner |
| collection | DOAJ |
| description | Boundaries of thermal stability of the initial L12 phase in clusters of Cu3Au nano-alloy of up to 8 nm in size were investigated by molecular dynamics method using a modified tight-binding potential TB-SMA. It is shown that under the influence of the temperature factor FCC structure in Cu3Au clusters is possible i.e. a structural transition L12 → FCC. It is concluded that, unlike macroscopic bodies this transition in nanoparticles occupies a wide temperature range. |
| first_indexed | 2024-12-11T04:07:33Z |
| format | Article |
| id | doaj.art-86e9f162731c4435916e63960b613ff6 |
| institution | Directory Open Access Journal |
| issn | 2226-4442 2658-4360 |
| language | Russian |
| last_indexed | 2024-12-11T04:07:33Z |
| publishDate | 2017-12-01 |
| publisher | Tver State University |
| record_format | Article |
| series | Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов |
| spelling | doaj.art-86e9f162731c4435916e63960b613ff62022-12-22T01:21:29ZrusTver State UniversityФизико-химические аспекты изучения кластеров, наноструктур и наноматериалов2226-44422658-43602017-12-01915315910.26456/pcascnn/2017.9.153Modelling of the L12 → FCC phase transition in Cu3Au nanoclustersYu.Ya. Gafner0S.L. Gafner1L.V. Redel2I.S. Zamulin3N.F. Katanov Khakas State UniversityN.F. Katanov Khakas State UniversityN.F. Katanov Khakas State UniversityN.F. Katanov Khakas State UniversityBoundaries of thermal stability of the initial L12 phase in clusters of Cu3Au nano-alloy of up to 8 nm in size were investigated by molecular dynamics method using a modified tight-binding potential TB-SMA. It is shown that under the influence of the temperature factor FCC structure in Cu3Au clusters is possible i.e. a structural transition L12 → FCC. It is concluded that, unlike macroscopic bodies this transition in nanoparticles occupies a wide temperature range.http://physchemaspects.ru/archives/2017/fh2017-doi-10-26456-pcascnn-2017-9-153.pdfnanoalloystructurecomputer simulationtight-binding potential.tight-binding potential |
| spellingShingle | Yu.Ya. Gafner S.L. Gafner L.V. Redel I.S. Zamulin Modelling of the L12 → FCC phase transition in Cu3Au nanoclusters Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов nanoalloy structure computer simulation tight-binding potential. tight-binding potential |
| title | Modelling of the L12 → FCC phase transition in Cu3Au nanoclusters |
| title_full | Modelling of the L12 → FCC phase transition in Cu3Au nanoclusters |
| title_fullStr | Modelling of the L12 → FCC phase transition in Cu3Au nanoclusters |
| title_full_unstemmed | Modelling of the L12 → FCC phase transition in Cu3Au nanoclusters |
| title_short | Modelling of the L12 → FCC phase transition in Cu3Au nanoclusters |
| title_sort | modelling of the l12 fcc phase transition in cu3au nanoclusters |
| topic | nanoalloy structure computer simulation tight-binding potential. tight-binding potential |
| url | http://physchemaspects.ru/archives/2017/fh2017-doi-10-26456-pcascnn-2017-9-153.pdf |
| work_keys_str_mv | AT yuyagafner modellingofthel12fccphasetransitionincu3aunanoclusters AT slgafner modellingofthel12fccphasetransitionincu3aunanoclusters AT lvredel modellingofthel12fccphasetransitionincu3aunanoclusters AT iszamulin modellingofthel12fccphasetransitionincu3aunanoclusters |