Ab Initio Simulations of Transition Metal Alloys: Towards the Multiscale Modeling

Ab Initio Simulations of Transition Metal Alloys: Towards the Multiscale Modeling

The present thesis concerns applications of first principles electronic structure calculations in conjunction with methods of statistical mechanics for simulations of transition metal alloys both in the bulk and at surfaces. A fully relativistic generalization of the exact muffin-tin orbitals (EMT...

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Bibliographic Details
Main Author:	Pourovskii, Leonid
Format:	Doctoral Thesis
Language:	English
Published:	Uppsala universitet, Fysiska institutionen 2003
Subjects:	Physics first principles simulations transition metal alloys surface segregations fully-relativistic method Monte Carlo method Fysik
Online Access:	http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-3459 http://nbn-resolving.de/urn:isbn:91-554-5667-7

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