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...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
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Institute for Condensed Matter Physics
2013-01-01
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| Series: | Condensed Matter Physics |
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| Online Access: | http://dx.doi.org/10.5488/CMP.16.33602 |
| _version_ | 1818505301844819968 |
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| author | V.I. Ivashchenko P.E.A. Turchi V.I. Shevchenko |
| author_facet | V.I. Ivashchenko P.E.A. Turchi V.I. Shevchenko |
| author_sort | V.I. Ivashchenko |
| collection | DOAJ |
| 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. |
| first_indexed | 2024-12-10T21:48:50Z |
| format | Article |
| id | doaj.art-eec9ff78c786411cb021fb1e8ce50a2a |
| institution | Directory Open Access Journal |
| issn | 1607-324X |
| language | English |
| last_indexed | 2024-12-10T21:48:50Z |
| publishDate | 2013-01-01 |
| publisher | Institute for Condensed Matter Physics |
| record_format | Article |
| series | Condensed Matter Physics |
| spelling | doaj.art-eec9ff78c786411cb021fb1e8ce50a2a2022-12-22T01:32:16ZengInstitute for Condensed Matter PhysicsCondensed Matter Physics1607-324X2013-01-011633360210.5488/CMP.16.33602Phase transformation B1 to B2 in TiC, TiN, ZrC and ZrN under pressureV.I. IvashchenkoP.E.A. TurchiV.I. ShevchenkoPhase 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.http://dx.doi.org/10.5488/CMP.16.33602titanium and zirconium carbides and nitridesfirst-principles calculationsphase transformationelectronic and phonon structures |
| spellingShingle | V.I. Ivashchenko P.E.A. Turchi V.I. Shevchenko Phase transformation B1 to B2 in TiC, TiN, ZrC and ZrN under pressure Condensed Matter Physics titanium and zirconium carbides and nitrides first-principles calculations phase transformation electronic and phonon structures |
| title | 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_short | 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 |
| topic | titanium and zirconium carbides and nitrides first-principles calculations phase transformation electronic and phonon structures |
| url | http://dx.doi.org/10.5488/CMP.16.33602 |
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