拡張Tersoff原子間ポテンシャルを用いた鉛の疲労き裂治ゆに及ぼす吸着酸素影響の解析

抄録

The effects of adsorbing oxygen molecules (O₂) on the healing of the newly created surfaces of a fatigue crack of lead (Pb) are analyzed using an extended Tersoff interatomic potencial function. At first, the properties of Pb, O₂, and PbO₂ are calculated by using this function. The calculated values of the properties agree well with the observed values. Next, the simulations of the creation of new surfaces of a crack, the adsorption of O₂ to the surfaces, and the closing of the surfaces are carried out using this function. The simulation shows that the healing of surfaces is suppressed by O₂. Moreover, the effect of air pressure on the fatigue life is calculated based on an energy curve obtained from the simulation. The calculated results show good agreement with the experimental results.