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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 a Vaclav VITEK. Ab initio study of phase transformations in transition-metal disilicides. \textit{Intermetallics}. Netherlands: Elsevier, 2011, roč.~19, č.~7, s.~919-926. ISSN~0966-9795. Dostupné z: https://dx.doi.org/10.1016/j.intermet.2011.02.010.
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