Detailed Information on Publication Record
2011
Ab initio study of phase transformations in transition-metal disilicides
KÁŇA, Tomáš, Mojmír ŠOB and Vaclav VITEKBasic information
Original name
Ab initio study of phase transformations in transition-metal disilicides
Name in Czech
Studium fázových tranformací disilicidů tranzitivních kovů z prvních principů
Authors
KÁŇA, Tomáš (203 Czech Republic), Mojmír ŠOB (203 Czech Republic, guarantor, belonging to the institution) and Vaclav VITEK (840 United States of America)
Edition
Intermetallics, Netherlands, Elsevier, 2011, 0966-9795
Other information
Language
English
Type of outcome
Článek v odborném periodiku
Field of Study
10302 Condensed matter physics
Country of publisher
Netherlands
Confidentiality degree
není předmětem státního či obchodního tajemství
Impact factor
Impact factor: 1.649
RIV identification code
RIV/00216224:14310/11:00050632
Organization unit
Faculty of Science
UT WoS
000291190900014
Keywords (in Czech)
Elektronová struktura; ab initio výpočty; disilicidy; fázové transformace
Keywords in English
Ab initio calculations; electronic structure; disilicides; phase transformations
Změněno: 20/4/2012 12:11, Ing. Zdeňka Rašková
Abstract
V originále
We suggest and investigate three possible displacive structural transformation paths between the ideal C11b, C40 and C54 structures in MoSi2, VSi2 and TiSi2. An analysis of ab initio calculated total energies along these transformation paths is presented. During the transformations studied, atoms come as close together as, for example, in configurations of interstitials. Hence, the present ab initio results can also be employed in fitting adjustable parameters of semi-empirical interatomic potentials for the transition-metal disilicides, inparticular of the repulsion at short separations of atoms.
Links
| ED1.1.00/02.0068, research and development project |
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| GA202/09/1786, research and development project |
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| MSM0021622410, plan (intention) |
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