Elastic properties of 5d transition-metal carbides: An ab initio study
We have systematically studied the mechanical stability of group V transition metal carbides TMC₂ (TM=Hf, Ta, W, Re, Os, Ir, Pt, and Au) in the pyrite and fluorite phase, by calculating their elastic constants within the density functional theory scheme. It was found that all but ReC₂ and OsC₂ are s...
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| Видавець: | Інститут фізики конденсованих систем НАН України |
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| Дата: | 2015 |
| Автори: | , , |
| Формат: | Стаття |
| Мова: | English |
| Опубліковано: |
Інститут фізики конденсованих систем НАН України
2015
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| Назва видання: | Condensed Matter Physics |
| Онлайн доступ: | http://dspace.nbuv.gov.ua/handle/123456789/155269 |
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| Цитувати: | Elastic properties of 5d transition-metal carbides: An ab initio study / L. Mex, A. Aguayo, G. Murrieta // Condensed Matter Physics. — 2015. — Т. 18, № 3. — С. 33801: 1–7. — Бібліогр.: 24 назв. — англ. |
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Digital Library of Periodicals of National Academy of Sciences of Ukraine| id |
irk-123456789-155269 |
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irk-123456789-1552692019-06-17T01:26:42Z Elastic properties of 5d transition-metal carbides: An ab initio study Mex, L. Aguayo, A. Murrieta, G. We have systematically studied the mechanical stability of group V transition metal carbides TMC₂ (TM=Hf, Ta, W, Re, Os, Ir, Pt, and Au) in the pyrite and fluorite phase, by calculating their elastic constants within the density functional theory scheme. It was found that all but ReC₂ and OsC₂ are stable in pyrite phase. On the other hand, all metal carbides studied were unstable in the fluorite phase. Проведено систематичнi дослiдження менханiчної стiйкостi карбiдiв перехiдних металiв п’ятої групи TMC₂ (TM = Hf, Ta, W, Re, Os, Ir, Pt, i Au) у пiритовiй i флюоритовiй фазах шляхом обчислення їх еластичних сталих в рамках теорiї функцiоналу густини. Встановлено, що всi карбiди металiв, за винятком ReC₂ i OsC₂, є стiйкими у пiритовiй фазi. З iншого боку, всi метали карбiдiв, що вивчалися, виявилися нестiйкими у флюоритовiй фазi. 2015 Article Elastic properties of 5d transition-metal carbides: An ab initio study / L. Mex, A. Aguayo, G. Murrieta // Condensed Matter Physics. — 2015. — Т. 18, № 3. — С. 33801: 1–7. — Бібліогр.: 24 назв. — англ. 1607-324X DOI:10.5488/CMP.18.33801 arXiv:1510.06917 PACS: 81.05.Je, 81.05.Zx, 71.15.Mb, 71.20.Be http://dspace.nbuv.gov.ua/handle/123456789/155269 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 have systematically studied the mechanical stability of group V transition metal carbides TMC₂ (TM=Hf, Ta, W, Re, Os, Ir, Pt, and Au) in the pyrite and fluorite phase, by calculating their elastic constants within the density functional theory scheme. It was found that all but ReC₂ and OsC₂ are stable in pyrite phase. On the other hand, all metal carbides studied were unstable in the fluorite phase. |
| format |
Article |
| author |
Mex, L. Aguayo, A. Murrieta, G. |
| spellingShingle |
Mex, L. Aguayo, A. Murrieta, G. Elastic properties of 5d transition-metal carbides: An ab initio study Condensed Matter Physics |
| author_facet |
Mex, L. Aguayo, A. Murrieta, G. |
| author_sort |
Mex, L. |
| title |
Elastic properties of 5d transition-metal carbides: An ab initio study |
| title_short |
Elastic properties of 5d transition-metal carbides: An ab initio study |
| title_full |
Elastic properties of 5d transition-metal carbides: An ab initio study |
| title_fullStr |
Elastic properties of 5d transition-metal carbides: An ab initio study |
| title_full_unstemmed |
Elastic properties of 5d transition-metal carbides: An ab initio study |
| title_sort |
elastic properties of 5d transition-metal carbides: an ab initio study |
| publisher |
Інститут фізики конденсованих систем НАН України |
| publishDate |
2015 |
| url |
http://dspace.nbuv.gov.ua/handle/123456789/155269 |
| citation_txt |
Elastic properties of 5d transition-metal carbides: An ab initio study / L. Mex, A. Aguayo, G. Murrieta // Condensed Matter Physics. — 2015. — Т. 18, № 3. — С. 33801: 1–7. — Бібліогр.: 24 назв. — англ. |
| series |
Condensed Matter Physics |
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AT mexl elasticpropertiesof5dtransitionmetalcarbidesanabinitiostudy AT aguayoa elasticpropertiesof5dtransitionmetalcarbidesanabinitiostudy AT murrietag elasticpropertiesof5dtransitionmetalcarbidesanabinitiostudy |
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2023-05-20T17:46:30Z |
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2023-05-20T17:46:30Z |
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