Publication details

Ab initio study of phase transformations in transition-metal disilicides

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KÁŇA Tomáš ŠOB Mojmír VITEK Vaclav

Year of publication 2011
Type Article in Periodical
Magazine / Source Intermetallics
MU Faculty or unit

Faculty of Science

Field Solid matter physics and magnetism
Keywords Ab initio calculations; electronic structure; disilicides; phase transformations
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.
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