A description of the effect of short range ordering in the compound energy formalism |
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Authors: | Taichi Abe Bo Sundman |
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Affiliation: | a Computational Materials Science Center, National Institute for Materials Science, 1-2-1 Sengen, Tsukuba, Ibaraki 305-0042, Japan b Department of Materials Science and Engineering, Royal Institute of Technology, SE-100 44, Stockholm, Sweden |
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Abstract: | The current state of the compound energy formalism (CEF) to model ordering and the technique to handle short range ordering (SRO) were discussed. Although there are some methods which allow better treatment for SRO, such as the cluster variation method (CVM) or the Monte Carlo method (MC), these methods are difficult to handle in multi-component systems because of their complexity. In the compound energy formalism, SRO is not explicitly described. However it is possible to take the contribution of SRO to the Gibbs free energy into account through the reciprocal parameter, which has the same concentration dependency as ΔGmSRO. Introducing the reciprocal parameter of the form, Li,j:i,j for the two sublattice model and Li,j:i,j:*:* for the four sublattice model, one can satisfactorily describe the contribution of SRO to the Gibbs free energy in the CEF. |
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Keywords: | Author Keywords: Short range ordering Compound energy formalism Order–disorder transition Quasi-chemical pair approximation |
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