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@article{976774,
author = {Káňa, Tomáš and Šob, Mojmír and Vitek, Vaclav},
article_location = {Netherlands},
article_number = {7},
doi = {http://dx.doi.org/10.1016/j.intermet.2011.02.010},
keywords = {Ab initio calculations; electronic structure; disilicides; phase transformations},
language = {eng},
issn = {0966-9795},
journal = {Intermetallics},
title = {Ab initio study of phase transformations in transition-metal disilicides},
volume = {19},
year = {2011}
}
TY - JOUR
ID - 976774
AU - Káňa, Tomáš - Šob, Mojmír - Vitek, Vaclav
PY - 2011
TI - Ab initio study of phase transformations in transition-metal disilicides
JF - Intermetallics
VL - 19
IS - 7
SP - 919-926
EP - 919-926
PB - Elsevier
SN - 09669795
KW - Ab initio calculations
KW - electronic structure
KW - disilicides
KW - phase transformations
N2 - 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.
ER -
KÁŇA, Tomáš, Mojmír ŠOB and Vaclav VITEK. Ab initio study of phase transformations in transition-metal disilicides. \textit{Intermetallics}. Netherlands: Elsevier, 2011, vol.~19, No~7, p.~919-926. ISSN~0966-9795. Available from: https://dx.doi.org/10.1016/j.intermet.2011.02.010.
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