为了研究氢对钛晶体弹性模量的影响,采用基于密度泛函理论的第一原理赝势平面波方法对α-Ti、β-Ti、不同钛一氢原子比的α-Ti-H和β-Ti-H晶体模型进行了完全几何优化,计算了优化后晶体的弹性模量.通过差分电荷密度分析了氢影响钛晶体弹性模量的作用机理.计算得到的Ti/H原子比为16:1的α-Ti-H晶体的弹性模量小于α-Ti晶体,而Ti/H原子比为8:1的α-Ti-H晶体的弹性模量大于α-Ti晶体.不同Ti/H原子比的β-Ti-H晶体的弹性模量均大于β-Ti晶体.研究表明,氢降低了低氢含量的α-Ti-H晶体的弹性模量,提高了β-Ti-H晶体的弹性模量.
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