Abstract
A first-principles, local-density-functional theory of total energy of random alloys has been developed which extends the coherent potential approximation (CPA) by incorporating effects due to correlation of atomic charges with the local chemical environment. The corrections to the mixing enthalpies due to these charge correlations can be significant and improve agreement with experiment. This charge-correlated CPA (cc-CPA) elucidates details of screening within the random alloy and provides a description of charge effects that have transferability across the entire concentration range. From this information, a simplification to the cc-CPA is made which retains a majority of the correlations effects and energy corrections but is as simple as the CPA to implement. Since our goal is to describe short-range ordering tendencies in alloys via the energetics of the random alloy, we remark on the implications to the theory of concentration-waves, and give a brief status report of that theory.
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© 1994 Springer Science+Business Media Dordrecht
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Johnson, D.D., Pinski, F.J. (1994). Including Charge Correlations in the Calculation of the Total Energy and Electronic Structure of Random Alloys. In: Faulkner, J.S., Jordan, R.G. (eds) Metallic Alloys: Experimental and Theoretical Perspectives. NATO ASI Series, vol 256. Springer, Dordrecht. https://doi.org/10.1007/978-94-011-1092-1_17
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DOI: https://doi.org/10.1007/978-94-011-1092-1_17
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