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The effect of structural degrees of freedom on bonding and strength characteristics of molybdenum disilicide
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SYSNO ASEP 0331500 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title The effect of structural degrees of freedom on bonding and strength characteristics of molybdenum disilicide Title Vliv strukturních stupňů volnosti na vazební a pevnostní charakteristiky disilicidu molybdenu Author(s) Šob, Mojmír (UFM-A) RID, ORCID
Friák, Martin (UFM-A) RID, ORCIDSource Title Intermetallics. - : Elsevier - ISSN 0966-9795
Roč. 17, č. 7 (2009), s. 523-528Number of pages 6 s. Language eng - English Country GB - United Kingdom Keywords ab initio calculations ; theoretical strength ; bonding ; molybdenum disilicide Subject RIV BM - Solid Matter Physics ; Magnetism R&D Projects IAA100100920 GA AV ČR - Academy of Sciences of the Czech Republic (AV ČR) OC 147 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) CEZ AV0Z20410507 - UFM-A (2005-2011) UT WOS 000265808200008 DOI 10.1016/j.intermet.2009.01.006 Annotation Tensile test in MoSi2 with C11b structure along the [001] direction is simulated from first principles using the full-potential linearized augmented plane wave method. A full relaxation of all external and internal structural parameters is performed, and influence of each relaxation process on energetics, strength and behavior of interatomic bonds is investigated in detail. It turns out that for a correct description of the phenomena studied, as e.g. tension-compression asymmetry or the behavior of the interatomic bonds, full relaxation of all structural parameters must be performed. Workplace Institute of Physics of Materials Contact Yvonna Šrámková, sramkova@ipm.cz, Tel.: 532 290 485 Year of Publishing 2010
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