CeN 压致结构相变的第一性原理计算

摘要

基于密度泛函理论的第一性原理计算研究 CeN 晶体的压致结构相变。计算结果表明：在55 GPa 压力下,CeN 晶体从氯化钠型晶体结构(B1)转变为氯化铯型晶体结构(B2)；压力为0时,B1有力学和热力学稳定结构；压力为55 GPa 时,B1没有力学和热力学稳定结构。%We presented an investigation of the pressure-induced phase transformation of CeN using the first-principle calculation based on density functional theory (DFT).The results show that the pressure-induced phase transformation of CeN was from NaCl-type (B1)structure to CsCl-type (B2) structure at pressure of 55 GPa.B1 structure is mechanically and thermodynamically stable at pressure of 0,while B1 structure is not mechanically and thermodynamically stable at pressure of 55 GPa.