Mechanical and Magnetic Properties of Rh and RhH: First-Principles Calculations

• 作者: 崔鑫 梁希侠 王建涛 赵国忠
• 来源期刊: 中国物理快报(英文版)
• 学科: 工学
• 关键词: 第一原理计算 机械 面心立方结构 磁性质 FCC结构 铑 体心立方结构 细胞体积
• 年，卷（期）: 2010,（2）
• 页码范围: 239-242
• 页数: 4页
• 分类号: TM912 TH17
• 语种: 英文

摘要

Mechanical and magnetic properties of Rh in bcc, fcc structures and RhH in cubic structure are investigated by using first-principles calculations. Theoretical strengths of these structures are given for the first time. The results show that the NaCl-type cubic RhH has a lower bulk modulus and a theoretical strength larger than those of Rh in bcc and fcc structures. A strong magneto-volume effect of a transition from low magnetic moment-low cell volume'' to high magnetic moment-large cell volume'' is also found for both the bcc and fcc Rh structures as well as RhH.