Ab-initio calculations for the structural properties of Zr-Nb alloys
Ab-initio calculations for the structural properties of Zr-Nb alloys at different values of the niobium concentration are done at zero temperature. Different cases for Zr-Nb alloys with unit cells having BCC and HCP structures are considered. Optimal values of the lattice constants are obtained. Cri...
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| Дата: | 2013 |
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| Автори: | , |
| Формат: | Стаття |
| Мова: | English |
| Опубліковано: |
Інститут фізики конденсованих систем НАН України
2013
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| Назва видання: | Condensed Matter Physics |
| Онлайн доступ: | http://dspace.nbuv.gov.ua/handle/123456789/121081 |
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| Назва журналу: | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| Цитувати: | Ab-initio calculations for the structural properties of Zr-Nb alloys / V.O. Kharchenko, D.O. Kharchenko // Condensed Matter Physics. — 2013. — Т. 16, № 1. — С. 13801:1–8. — Бібліогр.: 27 назв. — англ. |
Репозитарії
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irk-123456789-1210812017-06-14T03:02:43Z Ab-initio calculations for the structural properties of Zr-Nb alloys Kharchenko, V.O. Kharchenko, D.O. Ab-initio calculations for the structural properties of Zr-Nb alloys at different values of the niobium concentration are done at zero temperature. Different cases for Zr-Nb alloys with unit cells having BCC and HCP structures are considered. Optimal values of the lattice constants are obtained. Critical value for the niobium concentration corresponding to the structural transformation HCP → BCC at zero temperature is defined. Electronic densities of states for two different structures with niobium concentrations 12.5% and 25% having HCP and BCC structures, accordingly, are studied. Проведено першопринципнi дослiдження структурних властивостей стопiв Zr–Nb iз довiльними значеннями концентрацiї нiобiю при нульовiй температурi. Розглянуто енергетичнi властивостi вiдповiдних ОЦК та ГПУ структур. Отримано оптимальнi значення параметрiв ґратки структур. Встановлено критичне значення концентрацiї нiобiю у цирконiй-нiобiєвих стопах, що вiдповiдає структурному перетворенню ГПУ → ОЦК. Наведено густини станiв для двох структур iз концентрацiєю нiобiя 12.5% та 25%, що характеризуються ГПУ та ОЦК структурами, вiдповiдно. 2013 Article Ab-initio calculations for the structural properties of Zr-Nb alloys / V.O. Kharchenko, D.O. Kharchenko // Condensed Matter Physics. — 2013. — Т. 16, № 1. — С. 13801:1–8. — Бібліогр.: 27 назв. — англ. 1607-324X PACS: 61.50.Lt, 61.72.Bb, 61.72.jj, 61.72.S-, 71.15.Dx, 71.15.Nc DOI:10.5488/CMP.16.13801 arXiv:1206.7035 http://dspace.nbuv.gov.ua/handle/123456789/121081 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 |
Ab-initio calculations for the structural properties of Zr-Nb alloys at different values of the niobium concentration are done at zero temperature. Different cases for Zr-Nb alloys with unit cells having BCC and HCP structures are considered. Optimal values of the lattice constants are obtained. Critical value for the niobium concentration corresponding to the structural transformation HCP → BCC at zero temperature is defined. Electronic densities of states for two different structures with niobium concentrations 12.5% and 25% having HCP and BCC structures, accordingly, are studied. |
| format |
Article |
| author |
Kharchenko, V.O. Kharchenko, D.O. |
| spellingShingle |
Kharchenko, V.O. Kharchenko, D.O. Ab-initio calculations for the structural properties of Zr-Nb alloys Condensed Matter Physics |
| author_facet |
Kharchenko, V.O. Kharchenko, D.O. |
| author_sort |
Kharchenko, V.O. |
| title |
Ab-initio calculations for the structural properties of Zr-Nb alloys |
| title_short |
Ab-initio calculations for the structural properties of Zr-Nb alloys |
| title_full |
Ab-initio calculations for the structural properties of Zr-Nb alloys |
| title_fullStr |
Ab-initio calculations for the structural properties of Zr-Nb alloys |
| title_full_unstemmed |
Ab-initio calculations for the structural properties of Zr-Nb alloys |
| title_sort |
ab-initio calculations for the structural properties of zr-nb alloys |
| publisher |
Інститут фізики конденсованих систем НАН України |
| publishDate |
2013 |
| url |
http://dspace.nbuv.gov.ua/handle/123456789/121081 |
| citation_txt |
Ab-initio calculations for the structural properties of Zr-Nb alloys / V.O. Kharchenko, D.O. Kharchenko // Condensed Matter Physics. — 2013. — Т. 16, № 1. — С. 13801:1–8. — Бібліогр.: 27 назв. — англ. |
| series |
Condensed Matter Physics |
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AT kharchenkovo abinitiocalculationsforthestructuralpropertiesofzrnballoys AT kharchenkodo abinitiocalculationsforthestructuralpropertiesofzrnballoys |
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2023-10-18T20:38:05Z |
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2023-10-18T20:38:05Z |
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1796150708786954240 |