Structure, bonding, and possible superhardness of CrB4
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989592%3A15310%2F12%3A33142870" target="_blank" >RIV/61989592:15310/12:33142870 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1103/PhysRevB.85.144116" target="_blank" >http://dx.doi.org/10.1103/PhysRevB.85.144116</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1103/PhysRevB.85.144116" target="_blank" >10.1103/PhysRevB.85.144116</a>
Alternative languages
Result language
angličtina
Original language name
Structure, bonding, and possible superhardness of CrB4
Original language 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 itsVickers 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 standa
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Result continuities
Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2012
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Physical Review B
ISSN
1098-0121
e-ISSN
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Volume of the periodical
85
Issue of the periodical within the volume
14
Country of publishing house
US - UNITED STATES
Number of pages
8
Pages from-to
"144116-1"-"144116-8"
UT code for WoS article
000303192800003
EID of the result in the Scopus database
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