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Bachhuber, Frederik ; Rothballer, Jan ; Söhnel, Th. ; Weihrich, Richard

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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Details

DokumentenartArtikel
Titel eines Journals oder einer ZeitschriftJournal of Chemical Physics
Verlag:AMER INST PHYSICS
Ort der Veröffentlichung:MELVILLE
Band:139
Seitenbereich:S. 214705
Datum2013
InstitutionenChemie und Pharmazie > Institut für Anorganische Chemie
Chemie und Pharmazie > Institut für Anorganische Chemie > Arbeitskreis Dr. Richard Weihrich
Identifikationsnummer
WertTyp
10.1063/1.4832698DOI
Stichwörter / KeywordsTOTAL-ENERGY CALCULATIONS; AUGMENTED-WAVE METHOD; NI-P SYSTEM; CRYSTAL-STRUCTURE; BINARY PNICTIDES; BASIS-SET; MARCASITE; PYRITE; ARSENOPYRITE; PERNITRIDE;
Dewey-Dezimal-Klassifikation500 Naturwissenschaften und Mathematik > 540 Chemie
StatusVeröffentlicht
BegutachtetJa, diese Version wurde begutachtet
An der Universität Regensburg entstandenJa
URN der UB Regensburgurn:nbn:de:bvb:355-epub-296098
Dokumenten-ID29609

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