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Shear-induced structural transformation and plasticity in ultraincompressible ReB2 limit its hardness
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SYSNO ASEP 0349766 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Shear-induced structural transformation and plasticity in ultraincompressible ReB2 limit its hardness Author(s) Zhang, R. F. (DE)
Legut, Dominik (UFM-A)
Niewa, R. (DE)
Argon, A. S. (US)
Veprek, S. (DE)Number of authors 5 Source Title Physical Review. B - ISSN 1098-0121
Roč. 82, č. 10 (2010), 104104/1-104104/7Number of pages 7 s. Language eng - English Country US - United States Keywords ReB2 ; ab initio ; ultrahard ; shear-induced transformation Subject RIV BM - Solid Matter Physics ; Magnetism CEZ AV0Z20410507 - UFM-A (2005-2011) UT WOS 000281650900001 DOI 10.1103/PhysRevB.82.104104 Annotation The recent search for superhard materials concentrated on diborides of the 5d transition metals because of their high elastic moduli. Using density-functional theory we report a systematic study of the shear-induced irreversible structural transformations and plasticity in ReB2 which limits its strength and hardness. The plasticity is due to breaking and rearrangement of bonds accompanied by crystal-field splitting of 5d orbitals from the stabilized to destabilized states during the finite shear that takes place at the atomic level in plastic deformation. Such effects are expected to occur also in diborides of other 5d transition metals. Workplace Institute of Physics of Materials Contact Yvonna Šrámková, sramkova@ipm.cz, Tel.: 532 290 485 Year of Publishing 2011
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