Physics – Condensed Matter – Materials Science
Scientific paper
1998-06-02
Physical Review Letters 81, 2998 (1998).
Physics
Condensed Matter
Materials Science
In review at Phys. Rev. Lett. Submitted 23 September 1997; revised 16 March 1998
Scientific paper
10.1103/PhysRevLett.81.2998
We present a simple, general energy functional for ferromagnetic materials based upon a local spin density extension to the Stoner theory of itinerant ferromagnetism. The functional reproduces well available ab initio results and experimental interfacial energies for grain boundaries in iron. The model shows that inter-granular cohesion along symmetric tilt boundaries in iron is dependent upon strong magnetic structure at the interface, illuminates the mechanisms underlying this structure, and provides a simple explanation for relaxation of the atomic structure at these boundaries.
Arias Tomás A.
Nastar Maylise
Paxton Anthony T.
Yesilleten D.
Yip Sungkit
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