Waghmare, U. V. ; Kaxiras, Efthimios ; Bulatov, V. V. ; Duesbery, M. S. (1998) Effects of alloying on the ductility of MoSi2 single crystals from first - principles calculations Modelling and Simulation in Materials Science and Engineering, 6 (4). pp. 493-506. ISSN 0965-0393
Full text not available from this repository.
Official URL: http://iopscience.iop.org/0965-0393/6/4/013
Related URL: http://dx.doi.org/10.1088/0965-0393/6/4/013
Abstract
The effects of substitutional alloying on the ductility of MoSi2 single crystals are studied, using first-principles total energy calculations. The results are expressed in terms of a disembrittlement parameter, based on fracture mechanics theory, which characterizes brittle versus ductile behaviour. Substitution of Mo by V, Nb, Tc and Re and substitution of Si by Mg, Al, Ge and P was considered. The effects of substitution of Mo by V or Nb, and substitution of Si by Mg or Al are found to be particularly beneficial to the enhancement of ductility. The examination of self-consistent electronic charge distributions elucidates the changes in bonding responsible for changes in ductility.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Institute of Physics. |
| ID Code: | 89914 |
| Deposited On: | 02 May 2012 13:22 |
| Last Modified: | 02 May 2012 13:22 |
Repository Staff Only: item control page
