A short range many-body potential for modelling bcc metals

被引：3

作者：

Ali, MM ^{[1
]}

机构：

[1] Univ Witwatersrand, Dept Computat & Appl Math, ZA-2050 Johannesburg, South Africa

来源：

PRAMANA-JOURNAL OF PHYSICS | 1999年 / 53卷 / 04期

关键词：

short range; bcc metals; modelling; many-body; simulated annealing;

D O I：

10.1007/s12043-999-0111-y

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

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.

引用

页码：775 / 781

页数：7

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