| Vol. 53,
No. 4 October 1999 pp. 775-781 A short range many-body potential for modelling bcc metals M M ALI Department of Computational
and Applied Mathematics, Witwatersrand University, Wits
2050, Johannesburg, Republic of South Africa 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. Keywords. Short range; bcc metals; modelling; many-body; simulated annealing. PACS Nos 61.66; 61.50 |