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Statements

Subject Item
n2:RIV%2F61989592%3A15310%2F12%3A33142870%21RIV13-MSM-15310___
rdf:type
skos:Concept n3:Vysledek
dcterms: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.
dcterms:title
Structure, bonding, and possible superhardness of CrB4 Structure, bonding, and possible superhardness of CrB4
skos:prefLabel
Structure, bonding, and possible superhardness of CrB4 Structure, bonding, and possible superhardness of CrB4
skos:notation
RIV/61989592:15310/12:33142870!RIV13-MSM-15310___
n3:predkladatel
n4:orjk%3A15310
n5:aktivita
n11:P
n5:aktivity
P(ED2.1.00/03.0058), P(EE2.3.20.0017)
n5:cisloPeriodika
14
n5:dodaniDat
n8:2013
n5:domaciTvurceVysledku
n9:8682291
n5:druhVysledku
n6:J
n5:duvernostUdaju
n16:S
n5:entitaPredkladatele
n20:predkladatel
n5:idSjednocenehoVysledku
171878
n5:idVysledku
RIV/61989592:15310/12:33142870
n5:jazykVysledku
n7:eng
n5:klicovaSlova
harder; diamond; hardness; boron; pressure; rhenium diboride; crystal-structure
n5:klicoveSlovo
n12:rhenium%20diboride n12:boron n12:harder n12:hardness n12:diamond n12:pressure n12:crystal-structure
n5:kodStatuVydavatele
US - Spojené státy americké
n5:kontrolniKodProRIV
[AA3C246C442A]
n5:nazevZdroje
Physical Review B
n5:obor
n18:CF
n5:pocetDomacichTvurcuVysledku
1
n5:pocetTvurcuVysledku
8
n5:projekt
n14:EE2.3.20.0017 n14:ED2.1.00%2F03.0058
n5:rokUplatneniVysledku
n8:2012
n5:svazekPeriodika
85
n5:tvurceVysledku
Chen, Xing-Qiu Niu, Haiyang Li, Dianzhong Li, Yiyi Lazar, Petr Kolmogorov, Aleksey Wang, Jiaqi Podloucky, Raimund
n5:wos
000303192800003
s:issn
1098-0121
s:numberOfPages
8
n10:doi
10.1103/PhysRevB.85.144116
n19:organizacniJednotka
15310