利用第一原理平面波赝势方法研究β钛间隙原子氧与合金原子(Nb,Zr,Sn)相互作用以及氧在β钛中的扩散.氧在纯β钛中的扩散研究表明:在0 K下,由于β钛在低温下的结构不稳定性,氧在β钛中的稳定位置偏离高对称的八面体间隙位置,其扩散势能曲线为"W"型;随着电子温度的升高,β钛结构稳定性增加,扩散势能曲线趋于抛物线型.合金原子与氧的相互作用能计算结果表明,合金原子与其最近邻八面体中的氧相互排斥,与次近邻氧吸引.从合金原子与氧的化学作用及弹性作用两个角度对相互作用能进行分析.在TiNb中氧倾向于占据周围Ti原子较多且最近邻位置有Ti的八面体间隙.
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