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Thesis

Atomistic modelling of iron with magnetic analytic Bond-Order Potentials

Abstract:

The development of interatomic potentials for magnetic transition metals, and particularly for iron, is difficult, yet it is also necessary for large-scale atomistic simulations of industrially important iron and steel alloys. The magnetism of iron is especially important as it is responsible for many of the element's unique physical properties -- its bcc ground state structure, its high-temperature phase transitions, and the mobility of its self-interstitial atom (SIA) defects. Yet an a...

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Institution:
University of Oxford
Division:
MPLS
Department:
Materials
Research group:
Materials Modelling Laboratory
Oxford college:
St Edmund Hall
Role:
Author

Contributors

Division:
MPLS
Department:
Materials
Role:
Supervisor
Division:
MPLS
Department:
Materials
Role:
Supervisor
Publication date:
2013
Type of award:
DPhil
Level of award:
Doctoral
Awarding institution:
University of Oxford

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