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

Internet

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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