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Phase stabilities at a glance: Stability diagrams of nickel dipnictides
Bachhuber, Frederik, Rothballer, Jan, Söhnel, Th. und Weihrich, Richard (2013) Phase stabilities at a glance: Stability diagrams of nickel dipnictides. Journal of Chemical Physics 139, S. 214705.Veröffentlichungsdatum dieses Volltextes: 20 Mrz 2014 10:24
Artikel
DOI zum Zitieren dieses Dokuments: 10.5283/epub.29609
Zusammenfassung
In the course of the recent advances in chemical structure prediction, a straightforward type of diagram to evaluate phase stabilities is presented based on an expedient example. Crystal structures and energetic stabilities of dipnictides NiPn(2) (Pn = N, P, As, Sb, Bi) are systematically investigated by first principles calculations within the framework of density functional theory using the ...
In the course of the recent advances in chemical structure prediction, a straightforward type of diagram to evaluate phase stabilities is presented based on an expedient example. Crystal structures and energetic stabilities of dipnictides NiPn(2) (Pn = N, P, As, Sb, Bi) are systematically investigated by first principles calculations within the framework of density functional theory using the generalized gradient approximation to treat exchange and correlation. These dipnictides show remarkable polymorphism that is not yet understood systematically and offers room for the discovery of new phases. Relationships between the concerned structures including the marcasite, the pyrite, the arsenopyrite/CoSb2, and the NiAs2 types are highlighted by means of common structural fragments. Electronic stabilities of experimentally known and related AB(2) structure types are presented graphically in so-called stability diagrams. Additionally, competing binary phases are taken into consideration in the diagrams to evaluate the stabilities of the title compounds with respect to decomposition. The main purpose of the stability diagrams is the introduction of an image that enables the estimation of phase stabilities at a single glance. Beyond that, some of the energetically favored structure types can be identified as potential new phases. (C) 2013 AIP Publishing LLC.
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| Dokumentenart | Artikel | ||||
| Titel eines Journals oder einer Zeitschrift | Journal of Chemical Physics | ||||
| Verlag: | AMER INST PHYSICS | ||||
|---|---|---|---|---|---|
| Ort der Veröffentlichung: | MELVILLE | ||||
| Band: | 139 | ||||
| Seitenbereich: | S. 214705 | ||||
| Datum | 2013 | ||||
| Institutionen | Chemie und Pharmazie > Institut für Anorganische Chemie Chemie und Pharmazie > Institut für Anorganische Chemie > Arbeitskreis Dr. Richard Weihrich | ||||
| Identifikationsnummer |
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| Stichwörter / Keywords | TOTAL-ENERGY CALCULATIONS; AUGMENTED-WAVE METHOD; NI-P SYSTEM; CRYSTAL-STRUCTURE; BINARY PNICTIDES; BASIS-SET; MARCASITE; PYRITE; ARSENOPYRITE; PERNITRIDE; | ||||
| Dewey-Dezimal-Klassifikation | 500 Naturwissenschaften und Mathematik > 540 Chemie | ||||
| Status | Veröffentlicht | ||||
| Begutachtet | Ja, diese Version wurde begutachtet | ||||
| An der Universität Regensburg entstanden | Ja | ||||
| URN der UB Regensburg | urn:nbn:de:bvb:355-epub-296098 | ||||
| Dokumenten-ID | 29609 |
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