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Statements

Subject Item
n2:RIV%2F61989100%3A27740%2F14%3A86093079%21RIV15-MSM-27740___
rdf:type
n13:Vysledek skos:Concept
dcterms:description
The energetically most stable orthorhombic structure of OsB2 and IrB2 is dynamically stable for OsB2 but unstable for IrB2. Both diborides have substantially lower shear strength in their easy slip systems than their metal counterparts. This is attributed to an easy sliding facilitated by out-of-plane weakening of metallic Os-Os bonds in OsB2 and by an in-plane bond splitting instability in IrB2. A much higher shear resistance of Os-B and B-B bonds than Os-Os ones is found, suggesting that the strengthened Os-B and B-B bonds are responsible for hardness enhancement in OsB2. In contrast, an in-plane electronic instability in IrB2 limits its strength. The electronic structure of deformed diborides suggests that the electronic instabilities of 5d orbitals are their origin of different bond deformation paths. Neither IrB2 nor OsB2 can be intrinsically superhard. The energetically most stable orthorhombic structure of OsB2 and IrB2 is dynamically stable for OsB2 but unstable for IrB2. Both diborides have substantially lower shear strength in their easy slip systems than their metal counterparts. This is attributed to an easy sliding facilitated by out-of-plane weakening of metallic Os-Os bonds in OsB2 and by an in-plane bond splitting instability in IrB2. A much higher shear resistance of Os-B and B-B bonds than Os-Os ones is found, suggesting that the strengthened Os-B and B-B bonds are responsible for hardness enhancement in OsB2. In contrast, an in-plane electronic instability in IrB2 limits its strength. The electronic structure of deformed diborides suggests that the electronic instabilities of 5d orbitals are their origin of different bond deformation paths. Neither IrB2 nor OsB2 can be intrinsically superhard.
dcterms:title
Bond deformation paths and electronic instabilities of ultraincompressible transition metal diborides: Case study of OsB2 and IrB2 Bond deformation paths and electronic instabilities of ultraincompressible transition metal diborides: Case study of OsB2 and IrB2
skos:prefLabel
Bond deformation paths and electronic instabilities of ultraincompressible transition metal diborides: Case study of OsB2 and IrB2 Bond deformation paths and electronic instabilities of ultraincompressible transition metal diborides: Case study of OsB2 and IrB2
skos:notation
RIV/61989100:27740/14:86093079!RIV15-MSM-27740___
n3:aktivita
n17:O
n3:aktivity
O
n3:cisloPeriodika
9
n3:dodaniDat
n14:2015
n3:domaciTvurceVysledku
n8:4588924
n3:druhVysledku
n5:J
n3:duvernostUdaju
n15:S
n3:entitaPredkladatele
n6:predkladatel
n3:idSjednocenehoVysledku
5673
n3:idVysledku
RIV/61989100:27740/14:86093079
n3:jazykVysledku
n4:eng
n3:klicovaSlova
DESIGN; 1ST-PRINCIPLES; HARD MATERIAL; OSMIUM DIBORIDE; CRYSTAL-STRUCTURES; SUPERHARD MATERIALS
n3:klicoveSlovo
n10:SUPERHARD%20MATERIALS n10:CRYSTAL-STRUCTURES n10:1ST-PRINCIPLES n10:DESIGN n10:HARD%20MATERIAL n10:OSMIUM%20DIBORIDE
n3:kodStatuVydavatele
US - Spojené státy americké
n3:kontrolniKodProRIV
[8A5D57205006]
n3:nazevZdroje
Physical Review B
n3:obor
n16:BM
n3:pocetDomacichTvurcuVysledku
1
n3:pocetTvurcuVysledku
8
n3:rokUplatneniVysledku
n14:2014
n3:svazekPeriodika
90
n3:tvurceVysledku
Legut, Dominik Lookman, T. Zhao, Y. S. Mao, H. K. Wen, X. D. Rajan, K. Veprek, S. Zhang, R. F.
s:issn
1098-0121
s:numberOfPages
6
n11:organizacniJednotka
27740