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Transformation paths in transition-metal disilicides
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SYSNO ASEP 0366955 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Transformation paths in transition-metal disilicides Author(s) Káňa, Tomáš (UFM-A) RID, ORCID
Šob, Mojmír (UFM-A) RID, ORCID
Vitek, V. (US)Number of authors 3 Source Title Key Engineering Materials. - : Scientific.Net - ISSN 1662-9795
Roč. 465, - (2011), s. 61-64Number of pages 4 s. Action MSMF /6./ Materials Structure and Micromechanics of Fracture Event date 28.06.2010-30.06.2010 VEvent location Brno Country CZ - Czech Republic Event type WRD Language eng - English Country CH - Switzerland Keywords transition-metal disilicides ; transformation path ; structural stability ; electronic structure Subject RIV BM - Solid Matter Physics ; Magnetism R&D Projects IAA100100920 GA AV ČR - Academy of Sciences of the Czech Republic (AV ČR) OC10008 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) CEZ AV0Z20410507 - UFM-A (2005-2011) UT WOS 000291704700010 Annotation We suggest and investigate three possible displacive transformation paths between the ideal C11b, C40 and C54 structures in MoSi2, VSi2 and TiSi2 by calculating ab initio total energies along these paths. An estimate of transition temperatures based on the calculated energy barriers leads to values comparable with the melting temperatures of the disilicides studied. This confirms their high temperature stability and indicates that if a phase transformation between C11b, C40 and C54 structures of the disilicides takes place, then its prevailing mechanism should be diffusional rather than martensitic like. During the transformations studied, atoms come as close together as, for example, in configurations with interstitials. Hence, the present ab initio results can also help in fitting adjustable parameters of semi-empirical interatomic potentials for the transition-metal disilicides, in particular of the repulsion at short separations of atoms. Workplace Institute of Physics of Materials Contact Yvonna Šrámková, sramkova@ipm.cz, Tel.: 532 290 485 Year of Publishing 2012
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