Grain boundary relaxation and reconstruction: effect on local magnetic moment
We present a detailed numerical study on structure and local magnetic properties of 〈100〉 symmetric tilt grain boundaries in bcc-iron. Particular attention is paid to connection between type of grain boundary relaxation and local magnetic properties. Results from first principles calculation showe...
Збережено в:
| Дата: | 2016 |
|---|---|
| Автори: | , |
| Формат: | Стаття |
| Мова: | English |
| Опубліковано: |
Інститут фізики конденсованих систем НАН України
2016
|
| Назва видання: | Condensed Matter Physics |
| Онлайн доступ: | http://dspace.nbuv.gov.ua/handle/123456789/156550 |
| Теги: |
Додати тег
Немає тегів, Будьте першим, хто поставить тег для цього запису!
|
| Назва журналу: | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| Цитувати: | Grain boundary relaxation and reconstruction: effect on local magnetic moment / E. Vitkovská, P. Ballo // Condensed Matter Physics. — 2016. — Т. 19, № 4. — С. 43603: 1–10. — Бібліогр.: 28 назв. — англ. |
Репозитарії
Digital Library of Periodicals of National Academy of Sciences of Ukraine| id |
irk-123456789-156550 |
|---|---|
| record_format |
dspace |
| spelling |
irk-123456789-1565502019-06-19T01:28:27Z Grain boundary relaxation and reconstruction: effect on local magnetic moment Vitkovská, E. Ballo, P. We present a detailed numerical study on structure and local magnetic properties of 〈100〉 symmetric tilt grain boundaries in bcc-iron. Particular attention is paid to connection between type of grain boundary relaxation and local magnetic properties. Results from first principles calculation showed that grain boundary reconstruction leads to non-uniform distribution of local magnetic moments in grain boundary plane. This is in contrast with the result obtained in grain boundary plane, where simple relaxation is observed. Well optimized atomic configurations in the vicinity of the interface were achieved by simulated annealing optimization technique improved by combination with genetic algorithm. Ми представляємо детальне числове дослiдження структури i локальних магнiтних властивостей симетричних похилених зернинних меж 〈100〉 у залiзi з кубiчною об’ємоцентричною структурою. Особлива увага придiляється зв’язку мiж типом зернинномежової релаксацiї i локальними магнiтними властивостями. Результати першопринципних обчислень показали, що зернинномежова реконструкцiя приводить до неоднорiдного розподiлу локального магнiтного моменту в зернинномежовiй площинi. Це протирiчить результату, отриманому в зернинномежовiй площинi, де спостережено просту релаксацiю. Було досягнуто добре оптимiзованi атомнi конфiгурацiї поблизу межi роздiлу за допомогою комбiнацiї методу вiдпаленої оптимiзацiї з генетичним алгоритмом. 2016 Article Grain boundary relaxation and reconstruction: effect on local magnetic moment / E. Vitkovská, P. Ballo // Condensed Matter Physics. — 2016. — Т. 19, № 4. — С. 43603: 1–10. — Бібліогр.: 28 назв. — англ. 1607-324X PACS: 61.72.Mm, 75.50.Bb, 31.15.E-, 02.70.Tt DOI:10.5488/CMP.19.43603 arXiv:1608.03117 http://dspace.nbuv.gov.ua/handle/123456789/156550 en Condensed Matter Physics Інститут фізики конденсованих систем НАН України |
| institution |
Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| collection |
DSpace DC |
| language |
English |
| description |
We present a detailed numerical study on structure and local magnetic properties of 〈100〉 symmetric tilt grain
boundaries in bcc-iron. Particular attention is paid to connection between type of grain boundary relaxation and
local magnetic properties. Results from first principles calculation showed that grain boundary reconstruction
leads to non-uniform distribution of local magnetic moments in grain boundary plane. This is in contrast with
the result obtained in grain boundary plane, where simple relaxation is observed. Well optimized atomic configurations in the vicinity of the interface were achieved by simulated annealing optimization technique improved
by combination with genetic algorithm. |
| format |
Article |
| author |
Vitkovská, E. Ballo, P. |
| spellingShingle |
Vitkovská, E. Ballo, P. Grain boundary relaxation and reconstruction: effect on local magnetic moment Condensed Matter Physics |
| author_facet |
Vitkovská, E. Ballo, P. |
| author_sort |
Vitkovská, E. |
| title |
Grain boundary relaxation and reconstruction: effect on local magnetic moment |
| title_short |
Grain boundary relaxation and reconstruction: effect on local magnetic moment |
| title_full |
Grain boundary relaxation and reconstruction: effect on local magnetic moment |
| title_fullStr |
Grain boundary relaxation and reconstruction: effect on local magnetic moment |
| title_full_unstemmed |
Grain boundary relaxation and reconstruction: effect on local magnetic moment |
| title_sort |
grain boundary relaxation and reconstruction: effect on local magnetic moment |
| publisher |
Інститут фізики конденсованих систем НАН України |
| publishDate |
2016 |
| url |
http://dspace.nbuv.gov.ua/handle/123456789/156550 |
| citation_txt |
Grain boundary relaxation and reconstruction: effect on local magnetic moment / E. Vitkovská, P. Ballo // Condensed Matter Physics. — 2016. — Т. 19, № 4. — С. 43603: 1–10. — Бібліогр.: 28 назв. — англ. |
| series |
Condensed Matter Physics |
| work_keys_str_mv |
AT vitkovskae grainboundaryrelaxationandreconstructioneffectonlocalmagneticmoment AT ballop grainboundaryrelaxationandreconstructioneffectonlocalmagneticmoment |
| first_indexed |
2023-05-20T17:49:42Z |
| last_indexed |
2023-05-20T17:49:42Z |
| _version_ |
1796154182333366272 |