Ab Initio Calculations of Phase Stability in the N–H System at Pressures up to 1.5 TPa.
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| Title: | Ab Initio Calculations of Phase Stability in the N–H System at Pressures up to 1.5 TPa. |
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| Authors: | Litasov, K. D.1 (AUTHOR) litasov@hppi.troitsk.ru, Brazhkin, V. V.1 (AUTHOR), Sagatov, N. E.1,2 (AUTHOR), Inerbaev, T. M.1,3 (AUTHOR) |
| Source: | JETP Letters. Dec2025, Vol. 122 Issue 12, p824-830. 7p. |
| Subjects: | Ab-initio calculations, High pressure (Science), Crystal structure, Density functional theory, Planetary science, Phase equilibrium, Chemical systems |
| Abstract: | The stability of compounds in the N–H system at 0 K to pressures of 1.5 TPa has been calculated. The evolutionary search for stable structures in the USPEX program has been carried out using the PBEsol + vdW method within the density functional theory. New stable structures in the NH and N3H10 compounds have been discovered and the boundaries of phase transitions in the N3H7, NH3, and NH4 compounds have been refined. At a maximum pressure of 1.5 TPa, stable phases are NH with the P4122 and P4322 structures and NH4 with the C2/c structure. The obtained data can be used for the subsequent calculation of the equations of state of the phases of the N–H system, which is important for planetary physics. [ABSTRACT FROM AUTHOR] |
| Copyright of JETP Letters is the property of Springer Nature and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.) | |
| Database: | Engineering Source |
| FullText | Text: Availability: 0 |
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| Header | DbId: egs DbLabel: Engineering Source An: 191574474 AccessLevel: 6 PubType: Academic Journal PubTypeId: academicJournal PreciseRelevancyScore: 0 |
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| Items | – Name: Title Label: Title Group: Ti Data: Ab Initio Calculations of Phase Stability in the N–H System at Pressures up to 1.5 TPa. – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AR" term="%22Litasov%2C+K%2E+D%2E%22">Litasov, K. D.</searchLink><relatesTo>1</relatesTo> (AUTHOR)<i> litasov@hppi.troitsk.ru</i><br /><searchLink fieldCode="AR" term="%22Brazhkin%2C+V%2E+V%2E%22">Brazhkin, V. V.</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Sagatov%2C+N%2E+E%2E%22">Sagatov, N. E.</searchLink><relatesTo>1,2</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Inerbaev%2C+T%2E+M%2E%22">Inerbaev, T. M.</searchLink><relatesTo>1,3</relatesTo> (AUTHOR) – Name: TitleSource Label: Source Group: Src Data: <searchLink fieldCode="JN" term="%22JETP+Letters%22">JETP Letters</searchLink>. Dec2025, Vol. 122 Issue 12, p824-830. 7p. – Name: Subject Label: Subjects Group: Su Data: <searchLink fieldCode="DE" term="%22Ab-initio+calculations%22">Ab-initio calculations</searchLink><br /><searchLink fieldCode="DE" term="%22High+pressure+%28Science%29%22">High pressure (Science)</searchLink><br /><searchLink fieldCode="DE" term="%22Crystal+structure%22">Crystal structure</searchLink><br /><searchLink fieldCode="DE" term="%22Density+functional+theory%22">Density functional theory</searchLink><br /><searchLink fieldCode="DE" term="%22Planetary+science%22">Planetary science</searchLink><br /><searchLink fieldCode="DE" term="%22Phase+equilibrium%22">Phase equilibrium</searchLink><br /><searchLink fieldCode="DE" term="%22Chemical+systems%22">Chemical systems</searchLink> – Name: Abstract Label: Abstract Group: Ab Data: The stability of compounds in the N–H system at 0 K to pressures of 1.5 TPa has been calculated. The evolutionary search for stable structures in the USPEX program has been carried out using the PBEsol + vdW method within the density functional theory. New stable structures in the NH and N3H10 compounds have been discovered and the boundaries of phase transitions in the N3H7, NH3, and NH4 compounds have been refined. At a maximum pressure of 1.5 TPa, stable phases are NH with the P4122 and P4322 structures and NH4 with the C2/c structure. The obtained data can be used for the subsequent calculation of the equations of state of the phases of the N–H system, which is important for planetary physics. [ABSTRACT FROM AUTHOR] – Name: AbstractSuppliedCopyright Label: Group: Ab Data: <i>Copyright of JETP Letters is the property of Springer Nature and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.) |
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| RecordInfo | BibRecord: BibEntity: Identifiers: – Type: doi Value: 10.1134/S0021364025609285 Languages: – Code: eng Text: English PhysicalDescription: Pagination: PageCount: 7 StartPage: 824 Subjects: – SubjectFull: Ab-initio calculations Type: general – SubjectFull: High pressure (Science) Type: general – SubjectFull: Crystal structure Type: general – SubjectFull: Density functional theory Type: general – SubjectFull: Planetary science Type: general – SubjectFull: Phase equilibrium Type: general – SubjectFull: Chemical systems Type: general Titles: – TitleFull: Ab Initio Calculations of Phase Stability in the N–H System at Pressures up to 1.5 TPa. Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Litasov, K. D. – PersonEntity: Name: NameFull: Brazhkin, V. V. – PersonEntity: Name: NameFull: Sagatov, N. E. – PersonEntity: Name: NameFull: Inerbaev, T. M. IsPartOfRelationships: – BibEntity: Dates: – D: 15 M: 12 Text: Dec2025 Type: published Y: 2025 Identifiers: – Type: issn-print Value: 00213640 Numbering: – Type: volume Value: 122 – Type: issue Value: 12 Titles: – TitleFull: JETP Letters Type: main |
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