Phase transformation B1 to B2 in TiC, TiN, ZrC and ZrN under pressure
Phase stability of various phases of MX (M=Ti, Zr; X=C, N) at equilibrium and under pressure is examined based on first-principles calculations of the electronic and phonon structures. The results reveal that all B1 (NaCl-type) MX structures undergo a phase transition to the B2-structures under high...
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| Дата: | 2013 |
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| Автори: | , , |
| Формат: | Стаття |
| Мова: | English |
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Інститут фізики конденсованих систем НАН України
2013
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| Назва видання: | Condensed Matter Physics |
| Онлайн доступ: | http://dspace.nbuv.gov.ua/handle/123456789/120835 |
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| Назва журналу: | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| Цитувати: | Phase transformation B1 to B2 in TiC, TiN, ZrC and ZrN under pressure / V.I. Ivashchenko, P.E.A. Turchi, V.I. Shevchenko // Condensed Matter Physics. — 2013. — Т. 16, № 3. — С. 33602:1-9. — Бібліогр.: 32 назв. — англ. |
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irk-123456789-1208352017-06-14T03:03:34Z Phase transformation B1 to B2 in TiC, TiN, ZrC and ZrN under pressure Ivashchenko, V.I. Turchi, P.E.A. Shevchenko, V.I. Phase stability of various phases of MX (M=Ti, Zr; X=C, N) at equilibrium and under pressure is examined based on first-principles calculations of the electronic and phonon structures. The results reveal that all B1 (NaCl-type) MX structures undergo a phase transition to the B2-structures under high pressure in agreement with the previous total-energy calculations. The B1-MX structures are dynamically stable under very high pressure (210-570 GPa). The pressure-induced B2 (CsCl-type) MC phases are dynamically unstable even at high pressures, and TiN and ZrN are found to crystallize with the B2-structure only at pressures above 55 GPa. The first-order B1-to-B2 phase transition in these nitrides is not related to the softening of phonon modes, and the dynamical instability of B2-MX is associated with a high density of states at the Fermi level. На основi першопринципних розрахункiв електронної та фононної структур дослiджувалась стабiльнiсть рiзних фаз МХ (M = Ti, Zr; X = C, N) в рiвновазi та пiд тиском. Результати вказують на те, що всi B1 (типу NaCl) структури МХ при високому тиску зазнають фазового перетворення в B2-структури, що узгоджується з попереднiми розрахунками повної енергiї. Структури B1-MX динамiчно стабiльнi при дуже високому тиску (210÷570 ГПа). Обумовленi тиском B2 (типу CsCl) MC структури динамiчно нестабiльнi навiть при високих тисках, а TiN i ZrN кристалiзуються в B2-структурi лише при тиску вищому 55 ГПа. Фазовий перехiд першого порядку з B1 в B2 в цих нiтридах не пов’язаний iз пом’якшенням фононних мод, а динамiчна нестабiльнiсть B2-MX пов’язується з високою щiльнiстю станiв на рiвнi Фермi. 2013 Article Phase transformation B1 to B2 in TiC, TiN, ZrC and ZrN under pressure / V.I. Ivashchenko, P.E.A. Turchi, V.I. Shevchenko // Condensed Matter Physics. — 2013. — Т. 16, № 3. — С. 33602:1-9. — Бібліогр.: 32 назв. — англ. 1607-324X PACS: 64.70.K-, 63.20.-e, 71.15.Nc, 71.20.-b DOI:10.5488/CMP.16.33602 arXiv:1309.6210 http://dspace.nbuv.gov.ua/handle/123456789/120835 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 |
Phase stability of various phases of MX (M=Ti, Zr; X=C, N) at equilibrium and under pressure is examined based on first-principles calculations of the electronic and phonon structures. The results reveal that all B1 (NaCl-type) MX structures undergo a phase transition to the B2-structures under high pressure in agreement with the previous total-energy calculations. The B1-MX structures are dynamically stable under very high pressure (210-570 GPa). The pressure-induced B2 (CsCl-type) MC phases are dynamically unstable even at high pressures, and TiN and ZrN are found to crystallize with the B2-structure only at pressures above 55 GPa. The first-order B1-to-B2 phase transition in these nitrides is not related to the softening of phonon modes, and the dynamical instability of B2-MX is associated with a high density of states at the Fermi level. |
| format |
Article |
| author |
Ivashchenko, V.I. Turchi, P.E.A. Shevchenko, V.I. |
| spellingShingle |
Ivashchenko, V.I. Turchi, P.E.A. Shevchenko, V.I. Phase transformation B1 to B2 in TiC, TiN, ZrC and ZrN under pressure Condensed Matter Physics |
| author_facet |
Ivashchenko, V.I. Turchi, P.E.A. Shevchenko, V.I. |
| author_sort |
Ivashchenko, V.I. |
| title |
Phase transformation B1 to B2 in TiC, TiN, ZrC and ZrN under pressure |
| title_short |
Phase transformation B1 to B2 in TiC, TiN, ZrC and ZrN under pressure |
| title_full |
Phase transformation B1 to B2 in TiC, TiN, ZrC and ZrN under pressure |
| title_fullStr |
Phase transformation B1 to B2 in TiC, TiN, ZrC and ZrN under pressure |
| title_full_unstemmed |
Phase transformation B1 to B2 in TiC, TiN, ZrC and ZrN under pressure |
| title_sort |
phase transformation b1 to b2 in tic, tin, zrc and zrn under pressure |
| publisher |
Інститут фізики конденсованих систем НАН України |
| publishDate |
2013 |
| url |
http://dspace.nbuv.gov.ua/handle/123456789/120835 |
| citation_txt |
Phase transformation B1 to B2 in TiC, TiN, ZrC and ZrN under pressure / V.I. Ivashchenko, P.E.A. Turchi, V.I. Shevchenko // Condensed Matter Physics. — 2013. — Т. 16, № 3. — С. 33602:1-9. — Бібліогр.: 32 назв. — англ. |
| series |
Condensed Matter Physics |
| work_keys_str_mv |
AT ivashchenkovi phasetransformationb1tob2intictinzrcandzrnunderpressure AT turchipea phasetransformationb1tob2intictinzrcandzrnunderpressure AT shevchenkovi phasetransformationb1tob2intictinzrcandzrnunderpressure |
| first_indexed |
2023-10-18T20:38:15Z |
| last_indexed |
2023-10-18T20:38:15Z |
| _version_ |
1796150722250670080 |