搜索

x

留言板

尊敬的读者、作者、审稿人, 关于本刊的投稿、审稿、编辑和出版的任何问题, 您可以本页添加留言。我们将尽快给您答复。谢谢您的支持!

姓名
邮箱
手机号码
标题
留言内容
验证码

非静水压条件下铁从α到ε结构相变的第一性原理计算

卢志鹏 祝文军 刘绍军 卢铁城 陈向荣

引用本文:
Citation:

非静水压条件下铁从α到ε结构相变的第一性原理计算

卢志鹏, 祝文军, 刘绍军, 卢铁城, 陈向荣

Structure phase transition from α to ε in Fe under non-hydrostatic pressure: an ab initio study

Lu Zhi-Peng, Zhu Wen-Jun, Liu Shao-Jun, Lu Tie-Cheng, Chen Xiang-Rong
PDF
导出引用
  • 采用基于密度泛函理论的平面波赝势方法,研究了三轴加载的非静水压力和静水压力对铁从体心立方结构(bcc,α相)到六角密排结构(hcp,ε相)相变压力和磁性的影响,结果发现:在0—18 GPa压力范围内,相对静水压力条件,随着压力的升高,bcc结构的原子磁矩在非静水压力下降低得更快;在非静水压力下,相变更容易发生,相变压力随着非静水压力程度的增加而降低;并且对非静水压力对相变压力影响的物理机理进行了讨论.
    We performed first-principles calculations for the pressure-induced martensitic phase transition from the ground state ferromagnetic bcc phase to a nonmagnetic hcp phase in Fe under hydrostatic and non-hydrostatic pressure based on density-functional theory, employing the pseudopotentional and plane-wave method. The calculated results show that the magnetic moment of bcc iron under non-hydrostatic conditions decreases faster than that under hydrostatic conditions as the stress increases from 0 GPa to 18 GPa. Theoretical calculations prove that non-hydrostatic conditions can significantly reduce the bcc phase to hcp phase transition pressure. The critical stress for bcc-to-hcp transformation decreases linearly as the non-hydrostatic effect increases. The physical origins of the influence of non-hydrostatic pressure on the transition pressure are discussed.
    • 基金项目: 冲击波物理与爆轰物理重点实验室基金(批准号:9140C6701010602),中物院科学技术发展基金重点项目(批准号:2007A01004)及国家自然科学基金NSAF联合基金项目(批准号:10576004)资助的课题.
计量
  • 文章访问数:  7847
  • PDF下载量:  1154
  • 被引次数: 0
出版历程
  • 收稿日期:  2008-06-23
  • 修回日期:  2008-08-07
  • 刊出日期:  2009-03-20

/

返回文章
返回