On the role of distortion in the hcp vs fcc competition in rare-gas solids
As a prototype of initial or intermediate structure somewhere in between the hcp and fcc lattices we consider a distorted bcc crystal. We calculate the temperature and pressure dependences of the lattice parameters for heavier rare gas solids Ar, Kr, Xe in the quasiharmonic approximation applying th...
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| Опубліковано в: : | Физика низких температур |
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| Дата: | 2011 |
| Автор: | |
| Формат: | Стаття |
| Мова: | Англійська |
| Опубліковано: |
Фізико-технічний інститут низьких температур ім. Б.І. Вєркіна НАН України
2011
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| Теми: | |
| Онлайн доступ: | https://nasplib.isofts.kiev.ua/handle/123456789/118480 |
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| Назва журналу: | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| Цитувати: | On the role of distortion in the hcp vs fcc competition in rare-gas solids / N.V. Krainyukova // Физика низких температур. — 2011. — Т. 37, № 5. — С. 547–550. — Бібліогр.: 20 назв. — англ. |
Репозитарії
Digital Library of Periodicals of National Academy of Sciences of Ukraine| _version_ | 1862721692244115456 |
|---|---|
| author | Krainyukova, N.V. |
| author_facet | Krainyukova, N.V. |
| citation_txt | On the role of distortion in the hcp vs fcc competition in rare-gas solids / N.V. Krainyukova // Физика низких температур. — 2011. — Т. 37, № 5. — С. 547–550. — Бібліогр.: 20 назв. — англ. |
| collection | DSpace DC |
| container_title | Физика низких температур |
| description | As a prototype of initial or intermediate structure somewhere in between the hcp and fcc lattices we consider a distorted bcc crystal. We calculate the temperature and pressure dependences of the lattice parameters for heavier rare gas solids Ar, Kr, Xe in the quasiharmonic approximation applying the Aziz potentials and confirm that in line with the previously found prevalence of hcp over fcc the hcp structure is still dominant in the bulk over the wide P–T ranges analyzed. The situation is different for confined clusters up to 105 atoms where owing to the specific surface energetics and terminations the structures with five-fold symmetry comprising fcc fragments are dominant. As a next step we consider a free relaxation of differently distorted bcc clusters, and show that two types (monoclinic and orthorhombic) of the initial distortion and its degree is a driving force for the hcp vs fcc final realizations. Possible energetic links between the initial and final structures are shown and analyzed.
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| first_indexed | 2025-12-07T18:32:45Z |
| format | Article |
| fulltext | |
| id | nasplib_isofts_kiev_ua-123456789-118480 |
| institution | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| issn | 0132-6414 |
| language | English |
| last_indexed | 2025-12-07T18:32:45Z |
| publishDate | 2011 |
| publisher | Фізико-технічний інститут низьких температур ім. Б.І. Вєркіна НАН України |
| record_format | dspace |
| spelling | Krainyukova, N.V. 2017-05-30T13:39:34Z 2017-05-30T13:39:34Z 2011 On the role of distortion in the hcp vs fcc competition in rare-gas solids / N.V. Krainyukova // Физика низких температур. — 2011. — Т. 37, № 5. — С. 547–550. — Бібліогр.: 20 назв. — англ. 0132-6414 PACS: 61.50.Ah, 61.50.Ks, 64.70.K–, 71.15.Nc https://nasplib.isofts.kiev.ua/handle/123456789/118480 As a prototype of initial or intermediate structure somewhere in between the hcp and fcc lattices we consider a distorted bcc crystal. We calculate the temperature and pressure dependences of the lattice parameters for heavier rare gas solids Ar, Kr, Xe in the quasiharmonic approximation applying the Aziz potentials and confirm that in line with the previously found prevalence of hcp over fcc the hcp structure is still dominant in the bulk over the wide P–T ranges analyzed. The situation is different for confined clusters up to 105 atoms where owing to the specific surface energetics and terminations the structures with five-fold symmetry comprising fcc fragments are dominant. As a next step we consider a free relaxation of differently distorted bcc clusters, and show that two types (monoclinic and orthorhombic) of the initial distortion and its degree is a driving force for the hcp vs fcc final realizations. Possible energetic links between the initial and final structures are shown and analyzed. The author is grateful to D. Lee, M.A. Strzhemechny, Yu.A. Freiman, V. Kiryukhin, and V. Khmelenko for fruitful discussion of this work. en Фізико-технічний інститут низьких температур ім. Б.І. Вєркіна НАН України Физика низких температур 8th International Conference on Cryocrystals and Quantum Crystals On the role of distortion in the hcp vs fcc competition in rare-gas solids Article published earlier |
| spellingShingle | On the role of distortion in the hcp vs fcc competition in rare-gas solids Krainyukova, N.V. 8th International Conference on Cryocrystals and Quantum Crystals |
| title | On the role of distortion in the hcp vs fcc competition in rare-gas solids |
| title_full | On the role of distortion in the hcp vs fcc competition in rare-gas solids |
| title_fullStr | On the role of distortion in the hcp vs fcc competition in rare-gas solids |
| title_full_unstemmed | On the role of distortion in the hcp vs fcc competition in rare-gas solids |
| title_short | On the role of distortion in the hcp vs fcc competition in rare-gas solids |
| title_sort | on the role of distortion in the hcp vs fcc competition in rare-gas solids |
| topic | 8th International Conference on Cryocrystals and Quantum Crystals |
| topic_facet | 8th International Conference on Cryocrystals and Quantum Crystals |
| url | https://nasplib.isofts.kiev.ua/handle/123456789/118480 |
| work_keys_str_mv | AT krainyukovanv ontheroleofdistortioninthehcpvsfcccompetitioninraregassolids |