A short range many-body potential for modelling bcc metals |
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Authors: | MM Ali |
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Affiliation: | (1) Department of Computational and Applied Mathematics, Witwatersrand University, Wits 2050, Johannesburg, Republic of South Africa |
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Abstract: | The problem considered is the fitting of a many-body interaction potential to bulk crystal data. A parameterisation of the potential is assumed which is based on physical considerations. The free parameters are determined by using global optimization to perform a least squares fit, to a large number of crystal properties. This has been achieved for body centered cubic (bcc) materials. The approach adopted here fits the bcc crystal structure, as the preferred minimum energy configuration for tungsten, and also fits the dimer energetics and the elastic properties of crystalline tungsten. |
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Keywords: | Short range bcc metals modelling many-body simulated annealing |
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