White paper on ab initio theory of alloy phase stability
Density functional theory (DFT) provides an excellent bases for describing the ground state properties of metallic alloys. The local density approximation (LDA) to DFT has been used to calculate total energies, equilibrium lattice spacings, bulk moduli, heats of formation of ordered alloys, and heats of transformation all with good results. Recent work has extended LDA and DFT to random (substitutional) metallic alloys where the electronic structure is calculated using the ab initio Korringa-Kohn-Restoker coherent-potential approximation (KKR-CPA). It is appropriate to consider the possibility of obtaining an ab initio theory of alloy phase stability based on DFT. During the next few years it is to be expected that ab initio methods will be applied to many problems in the area of phase stability. This paper presents some applications that are already under way or that can readily be seen given adequate manpower and computational support.
- Research Organization:
- Oak Ridge National Lab., TN (USA)
- DOE Contract Number:
- AC05-84OR21400
- OSTI ID:
- 6780087
- Report Number(s):
- CONF-8703123-1; ON: DE87008947
- Resource Relation:
- Conference: Workshop on advanced computation and simulation of complex materials phenomena, LaJolla, CA, USA, 24 Mar 1987
- Country of Publication:
- United States
- Language:
- English
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