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Materials properties from ab initio approaches

Raimund Podloucky 

Institute f. Phys. Chemistry, Univ. Vienna (UNI WIEN), Liechtensteinstrasse 22A, Wien A 1090, Austria


Based on computational results obtained in the framework of density functional theory for selected materials a variety of macroscopic quantities were investigated.
In particular, energies of formation and structural stabilities for Laves phases will be discussed in combination with their electronic, magnetic, elastic and vibrational properties in order to demonstrate the usefulness of ab initio approaches. Furthermore, by a combination of ab initio data and model potentials a model study of crack formation for materials with very different bonding properties is presented. Extending the studies on perfectly ordered compounds results will be presented for materials with point defects. Finally, the precipitation formation in a particularly interesting binary alloy will be discussed demonstrating the power of ab initio based approaches for bridging the length scales from the microscopic ab initio dimensions to dimensions for engineering.


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Presentation: invited oral at E-MRS Fall Meeting 2004, Symposium H, by Raimund Podloucky
See On-line Journal of E-MRS Fall Meeting 2004

Submitted: 2004-04-30 16:01
Revised:   2009-06-08 12:55