摘要
采用基于密度泛函理论的第一性原理计算方法,系统地研究了高压P4/nmm相碳化钍在60~140 GPa的压强区间内的晶体结构、电子性质、晶格动力学和力学性质.结果表明:该高压相是金属且动力学稳定,稳定压强至少达到140 GPa,其中C原子与8个近邻的Th原子形成六面体结构单元,并以此为基本单元堆叠成P4/nmm相.此外,P4/nmm相碳化钍属于脆性材料,它的体积抗压缩能力和材料的刚性较强.
:The structure,electronic density of states,lattice dynamics and mechanical properties of new high- pressure phase of ThC with space group P4/nmm in the pressure range of 60 - 140 GPa was studied by using first-principles density thnctional theory. It was found that this phase was metal and dynamically stable up to 140 GPa. Each carbon atoms had 8 nearest neighbor thorium atoms, which were made up of P4/nmm phase. This structure was brittle material with higher compressive strength and rigidity.
作者
闫岩
许海斌
田惠博
王芳旭
YAN Yan;XU Hai-bin;TIAN Hui-bo;WANG Fang-xu(College of Science,Changchun Lniversity,Changchun 130022,China)
出处
《吉林师范大学学报(自然科学版)》
2018年第4期19-23,共5页
Journal of Jilin Normal University:Natural Science Edition
基金
国家自然科学基金项目(11404035)
吉林省教育厅"十三五"科学技术项目(JJKH20180941KJ)