锆钛二元合金高压相交和力学性质的第一性原理研究

来源 :第四届“从原子到地球”高压地球科学研讨会 | 被引量 : 0次 | 上传用户：yingzhao1121

【摘要】

：

高温高压下锆钛二元合金材料的相变、状态方程以及强度变化规律是实验和理论关注的研究热点.本文采用第一性原理方法研究了锆钛合金晶体结构的结合能、点阵常数、相变、弹性模量以及强度等物理量.计算结果显示,晶格常数以及弹性常数与实验值符合较好.同时得出,锆钛合金ω→β相变压为35GPa,随着压力的增加,β相的稳定性显著提高;ω→α相变发生在55GPa～89GPa,而α→β相变发生在20GPa.

【作者】

：

苑晓丽

【机构】

：

河海大学水文水资源与水利工程科学国家重点实验室,南京210098;河海大学力学与材料学院,南京210098

【出处】

：

第四届“从原子到地球”高压地球科学研讨会

【发表日期】

：

2013年2期

【关键词】

：

锆钛二元合金第一性原理相变力学性质

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锆钛二元合金高压相交和力学性质的第一性原理研究

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