First-principles study of the pressure-induced phase transitions in NaNH2

摘要：

　　The pressure-induced phase transformations in NaNH2 have been studied by using ab-initio total-energy calculations and evolutionary structure prediction simulations.Static enthalpy calculations indicated that the ground-state phase α-NaNH2 (orthorhombic,Fddd) first transforms into β-NaNH2 (orthorhombic,P21212) at 2.2 GPa and then into γ-NaNH2 (monoclinic,C2/c) at 9.4 GPa .

关键词： Sodium amide Pressure-induced transitions Crystal structure First-principles

作者: Yan Zhong Huai-Ying Zhou Chao-Hao Hu Guang-Hui Rao

作者单位: School of Materials Science and Engineering,Guilin University of Electronic Technology,Guilin,Guangx School of Materials Science and Engineering,Guilin University of Electronic Technology,Guilin,Guangx

会议类型: 国内会议

会议名称: 第十六届全国相图学术会议暨相图与材料设计国际研讨会

会议地点: 常州

会议语种:英文

页码: 303-303

在线出版日期: 2012-10-19（万方平台首次上网日期，不代表论文的发表时间）