Ab initio study of phase transformations in transition-metal disilicides
| Authors | |
|---|---|
| Year of publication | 2011 |
| Type | Article in Periodical |
| Magazine / Source | Intermetallics |
| MU Faculty or unit | |
| Citation | |
| Doi | http://dx.doi.org/10.1016/j.intermet.2011.02.010 |
| 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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