About: Structure, bonding, and possible superhardness of CrB4

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	By electron and x-ray diffraction we establish that the CrB4 compound discovered over 40 years ago crystallizes in the oP 10 (Pnnm) structure, in disagreement with previous experiments but in agreement with a recent first-principles prediction. The 3D boron network in this structure is a distorted version of the rigid carbon sp(3) network proposed recently for the high-pressure C-4 allotrope. Our systematic density functional theory analysis of the electronic, structural, and elastic properties in ten related transition metal TMB4 tetraborides (TM = Ti, V, Cr, Mn, Fe and Y, Zr, Nb, Mo, Tc) identifies CrB4 as the prime candidate to be a superhard material. In particular, the compound's calculated weakest shear and tensile stresses exceed 50 GPa, and its Vickers hardness is estimated to be 48 GPa. We compare the reported and estimated Vickers hardness for notable (super) hard materials and find that the CrB4 calculated value is exceptionally high for a material synthesizable under standard ambient-pressure conditions. By electron and x-ray diffraction we establish that the CrB4 compound discovered over 40 years ago crystallizes in the oP 10 (Pnnm) structure, in disagreement with previous experiments but in agreement with a recent first-principles prediction. The 3D boron network in this structure is a distorted version of the rigid carbon sp(3) network proposed recently for the high-pressure C-4 allotrope. Our systematic density functional theory analysis of the electronic, structural, and elastic properties in ten related transition metal TMB4 tetraborides (TM = Ti, V, Cr, Mn, Fe and Y, Zr, Nb, Mo, Tc) identifies CrB4 as the prime candidate to be a superhard material. In particular, the compound's calculated weakest shear and tensile stresses exceed 50 GPa, and its Vickers hardness is estimated to be 48 GPa. We compare the reported and estimated Vickers hardness for notable (super) hard materials and find that the CrB4 calculated value is exceptionally high for a material synthesizable under standard ambient-pressure conditions. (en)
Title	Structure, bonding, and possible superhardness of CrB4 Structure, bonding, and possible superhardness of CrB4 (en)
skos:prefLabel	Structure, bonding, and possible superhardness of CrB4 Structure, bonding, and possible superhardness of CrB4 (en)
skos:notation	RIV/61989592:15310/12:33142870!RIV13-MSM-15310___
http://linked.open...avai/predkladatel	Přírodovědecká fakulta
http://linked.open...avai/riv/aktivita	P
http://linked.open...avai/riv/aktivity	P(ED2.1.00/03.0058), P(EE2.3.20.0017)
http://linked.open...iv/cisloPeriodika	14
http://linked.open...vai/riv/dodaniDat	2013
http://linked.open...aciTvurceVysledku	Lazar, Petr
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	Univerzita Palackého v Olomouci / Přírodovědecká fakulta
http://linked.open...dnocenehoVysledku	171878
http://linked.open...ai/riv/idVysledku	RIV/61989592:15310/12:33142870
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	harder; diamond; hardness; boron; pressure; rhenium diboride; crystal-structure (en)
http://linked.open.../riv/klicoveSlovo	pressure hardness crystal-structure diamond boron harder rhenium diboride
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[AA3C246C442A]
http://linked.open...i/riv/nazevZdroje	Physical Review B
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	8 (xsd:int)
http://linked.open...vavai/riv/projekt	Regional Centre of Advanced Technologies and Materials Research team development of the Regional Centre of Advanced Technologies and Materials
http://linked.open...UplatneniVysledku	2012
http://linked.open...v/svazekPeriodika	85
http://linked.open...iv/tvurceVysledku	Lazar, Petr Chen, Xing-Qiu Kolmogorov, Aleksey Li, Dianzhong Li, Yiyi Niu, Haiyang Podloucky, Raimund Wang, Jiaqi
http://linked.open...ain/vavai/riv/wos	000303192800003
issn	1098-0121
number of pages	8 (xsd:int)
http://bibframe.org/vocab/doi	10.1103/PhysRevB.85.144116
http://localhost/t...ganizacniJednotka	15310
is http://linked.open...avai/riv/vysledek of	Structure, bonding, and possible superhardness of CrB4

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