Ab initio study of phase transformations in transition-metal disilicides

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14310%2F11%3A00050632" target="_blank" >RIV/00216224:14310/11:00050632 - isvavai.cz</a>
Alternative codes found
RIV/68081723:_____/11:00366706
Result on the web
<a href="http://dx.doi.org/10.1016/j.intermet.2011.02.010" target="_blank" >http://dx.doi.org/10.1016/j.intermet.2011.02.010</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.intermet.2011.02.010" target="_blank" >10.1016/j.intermet.2011.02.010</a>

Result language
angličtina
Original language name
Ab initio study of phase transformations in transition-metal disilicides
Original language description
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.
Czech name
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Czech description
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Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
BM - Solid-state physics and magnetism
OECD FORD branch
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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)<br>Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year
2011
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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