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Bond-order potentials: bridging the electronic-atomistic
modelling hierarchies in materials science
Part II: d-valent transition metals and magnetism
Ralf. Drautz1 and D.G. Pettifor 2
1 Interdisciplinary Centre for Advanced Materials Simulation, Ruhr University, 44780 Bochum, Germany
2 Department of Materials, University of Oxford, Oxford, OX1 3PH, UK
I. Atom-based BOP
• Numerical bond-order potentials
• Analytic bond-order potentials
II. Density matrix and forces
• Density matrix expansion with analytic BOP
• Hellman-Feynman-like forces
III. Structural stability
• Recap: moments and structural stability
• Stability of complex intermetallic phases
IV. Magnetism
• Stoner theory of magnetism
• Magnetic bond-order potentials
V. Current focus and recent developments
• charge transfer
• mixed metallic-covalent bond formation
VI. Conclusions
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