About: Ab initio study of thermodynamic, electronic, magnetic, structural, and elastic properties of Ni4N allotropes

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About: Ab initio study of thermodynamic, electronic, magnetic, structural, and elastic properties of Ni4N allotropes Goto Sponge NotDistinct Permalink

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
rdfs:seeAlso	http://link.aps.org/doi/10.1103/PhysRevB.88.174103
Description	We have employed parameter-free density functional theory calculations to study the thermodynamic stability and structural parameters as well as elastic and electronic properties of Ni4N in eight selected crystallographic phases. In agreement with the experimental findings, the cubic structure with Pearson symbol cP5, space group Pm3m (221) is found to be the most stable and it is also the only thermodynamically stable structure at T = 0 K with respect to decomposition to the elemental Ni crystal and N2 gas phase. We determine structural parameters, bulk moduli, and their pressure derivatives for all eight allotropes. The thermodynamic stability and bulk modulus is shown to be anticorrelated. Comparing ferromagnetic and nonmagnetic states, we find common features between the magnetism of elemental Ni and studied ferromagnetic Ni4N structures. We have employed parameter-free density functional theory calculations to study the thermodynamic stability and structural parameters as well as elastic and electronic properties of Ni4N in eight selected crystallographic phases. In agreement with the experimental findings, the cubic structure with Pearson symbol cP5, space group Pm3m (221) is found to be the most stable and it is also the only thermodynamically stable structure at T = 0 K with respect to decomposition to the elemental Ni crystal and N2 gas phase. We determine structural parameters, bulk moduli, and their pressure derivatives for all eight allotropes. The thermodynamic stability and bulk modulus is shown to be anticorrelated. Comparing ferromagnetic and nonmagnetic states, we find common features between the magnetism of elemental Ni and studied ferromagnetic Ni4N structures. (en)
Title	Ab initio study of thermodynamic, electronic, magnetic, structural, and elastic properties of Ni4N allotropes Ab initio study of thermodynamic, electronic, magnetic, structural, and elastic properties of Ni4N allotropes (en)
skos:prefLabel	Ab initio study of thermodynamic, electronic, magnetic, structural, and elastic properties of Ni4N allotropes Ab initio study of thermodynamic, electronic, magnetic, structural, and elastic properties of Ni4N allotropes (en)
skos:notation	RIV/00216224:14740/13:00066530!RIV14-MSM-14740___
http://linked.open...avai/predkladatel	Středoevropský technologický institut
http://linked.open...avai/riv/aktivita	I P
http://linked.open...avai/riv/aktivity	I, P(ED1.1.00/02.0068), P(GAP108/12/0311), P(GD106/09/H035), P(IAA100100920), P(LD12037)
http://linked.open...iv/cisloPeriodika	17
http://linked.open...vai/riv/dodaniDat	2014
http://linked.open...aciTvurceVysledku	Friák, Martin Šob, Mojmír Elstnerová, Pavlína
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Masarykova univerzita / Středoevropský technologický institut
http://linked.open...dnocenehoVysledku	59206
http://linked.open...ai/riv/idVysledku	RIV/00216224:14740/13:00066530
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	Ab initio; properties of Ni4N; crystallophic phases (en)
http://linked.open.../riv/klicoveSlovo	crystallophic phases properties of Ni4N Ab initio
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[F5AB5E5146A4]
http://linked.open...i/riv/nazevZdroje	Physical Review B
http://linked.open...in/vavai/riv/obor	BM
http://linked.open...ichTvurcuVysledku	3 (xsd:int)
http://linked.open...cetTvurcuVysledku	7 (xsd:int)
http://linked.open...vavai/riv/projekt	Ab initio study of bimetallic magnetic clusters and nanowires Central european institute of technology Multiscale design of advanced materials Strength, embrittlement and magnetism of clean and impurity-segregated grain boundaries in metallic materials Theoretical and experimental study of interfaces and martensitic phase transformations
http://linked.open...UplatneniVysledku	2013
http://linked.open...v/svazekPeriodika	88
http://linked.open...iv/tvurceVysledku	Friák, Martin Neugebauer, J. Šob, Mojmír Udyansky, A. Hemzalová, Pavlína Ma, D. Raabe, D.
http://linked.open...ain/vavai/riv/wos	000326819300001
issn	1098-0121
number of pages	13 (xsd:int)
http://bibframe.org/vocab/doi	10.1103/PhysRevB.88.174103
http://localhost/t...ganizacniJednotka	14740

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