Microscopic origin of phase stability from a first-principles theory of concentration waves
- Sandia National Lab., Livermore, CA (United States)
- Univ. of Cincinnati, OH (United States). Dept. of Physics
- Univ. of Warwick, Coventry (United Kingdom). Dept. of Physics
Compositional, displacement, and magnetic pair-correlation functions are measured directly in alloys by diffuse scattering techniques. A ``first-principles``, Landau-type theory of ordering tendencies in high-temperature, metallic alloys has been developed and implemented which determines these correlation functions from the underlying local-density-functional-theory electronic structure. The theory incorporates on an equal footing ``band-filling``, electrostatics, Fermi-surface, and magnetic effects, etc. It is then possible to relate the features in experiment directly to the electronic structure and thereby elucidate the microscopic origin for the ordering tendency. Such a capability is important for interpreting experiment and for understanding system-dependent short-range order. Old and new examples of this approach will be discussed.
- OSTI ID:
- 72400
- Report Number(s):
- CONF-9310224-; ISBN 0-87339-249-3; TRN: IM9530%%12
- Resource Relation:
- Conference: Materials Week `93, Pittsburgh, PA (United States), 17-21 Oct 1993; Other Information: PBD: 1994; Related Information: Is Part Of Alloy modeling and design; Stocks, G.M. [ed.] [Oak Ridge National Lab., Oak Ridge, TN (United States). Metals and Ceramics Div.]; Turchi, P.E.A. [ed.] [Lawrence Livermore National Lab., Livermore, CA (United States)]; PB: 334 p.
- Country of Publication:
- United States
- Language:
- English
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