Albe, K. (1997)
Theoretical study of boron nitride modifications at hydrostatic pressures.
In: Physical Review B, 55 (10)
doi: 10.1103/PhysRevB.55.6203
Artikel, Bibliographie
Kurzbeschreibung (Abstract)
This paper presents a detailed study of boron nitride modifications at hydrostatic pressures. Cohesive properties of zinc blende (c-BN), wurtzite (w-BN), hexagonal (h-BN), rhombohedral (r-BN), and rocksalt structure are calculated by systematic optimization of unit cell parameters and atomic positions using total-energy density-functional methods. With focus on the very rarely discussed layered modifications the p-V equations of states are derived. It is confirmed that the isothermal bulk modulus of the sp2-bonded phases is more than 10 times smaller in comparison to the dense phases. Additionally, the equilibrium line of c-BN and h-BN in phase p-T diagram is calculated. According to recent experimental reports c-BN is predicted as a stable modification at standard conditions.
| Typ des Eintrags: | Artikel |
|---|---|
| Erschienen: | 1997 |
| Autor(en): | Albe, K. |
| Art des Eintrags: | Bibliographie |
| Titel: | Theoretical study of boron nitride modifications at hydrostatic pressures |
| Sprache: | Englisch |
| Publikationsjahr: | 1 März 1997 |
| Verlag: | American Physical Society |
| Titel der Zeitschrift, Zeitung oder Schriftenreihe: | Physical Review B |
| Jahrgang/Volume einer Zeitschrift: | 55 |
| (Heft-)Nummer: | 10 |
| DOI: | 10.1103/PhysRevB.55.6203 |
| URL / URN: | http://prb.aps.org/abstract/PRB/v55/i10/p6203_1 |
| Kurzbeschreibung (Abstract): | This paper presents a detailed study of boron nitride modifications at hydrostatic pressures. Cohesive properties of zinc blende (c-BN), wurtzite (w-BN), hexagonal (h-BN), rhombohedral (r-BN), and rocksalt structure are calculated by systematic optimization of unit cell parameters and atomic positions using total-energy density-functional methods. With focus on the very rarely discussed layered modifications the p-V equations of states are derived. It is confirmed that the isothermal bulk modulus of the sp2-bonded phases is more than 10 times smaller in comparison to the dense phases. Additionally, the equilibrium line of c-BN and h-BN in phase p-T diagram is calculated. According to recent experimental reports c-BN is predicted as a stable modification at standard conditions. |
| Fachbereich(e)/-gebiet(e): | 11 Fachbereich Material- und Geowissenschaften 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft > Fachgebiet Materialmodellierung |
| Hinterlegungsdatum: | 02 Mär 2012 12:46 |
| Letzte Änderung: | 09 Mär 2022 13:44 |
| PPN: | |
| Sponsoren: | This work has been supported by a project of ‘‘Sächsisches Ministerium für Wissenschaft und Kunst.’’ |
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