摘要
针对传统类钙钛矿结构实验领域研究成本高、危险性强的问题,采用第一性原理计算方法对钚基类钙钛矿结构进行研究,针对基于晶体结构预测方法筛选出的8种Pu-TM-O稳定结构,通过应力-应变方法研究其力学稳定性和力学性质,并计算弹性常数矩阵。最后,对这些结构的三维杨氏模量以及剪切模量进行计算,对比不同结构的抗压缩能力、抗变形能力和抗磨损能力。结果表明:8种Pu-TM-O结构均满足力学稳定性判据,在力学上表现为稳定性;PuVO3的抗压缩能力和抗变形能力最优,PuZnO3的抗磨能力最优;除PuZnO3外,其余7种结构均显示出较好的延展性;PuCrO3和PuVO3表现出较好的各向同性,而其余6种结构则在不同程度上表现出各向异性。
To address the high cost and risks associated with experimental studies of tradi-tional perovskite structures,plutonium-based perovskite structures were investigated using first-principles calculation.For eight stable Pu-TM-O structures identified through crystal structure prediction methods,mechanical stability and properties were studied using the stress-strain ap-proach,and their elastic constant matrices were calculated.At the same time,the three-dimen-sional Young’s and shear moduli of these structures were calculated to compare their compressive strength,deformability,and wear resistance.The results show that all eight Pu-TM-O structures satisfy mechanical stability criteria and are mechanically stable.Among them,PuVO3 exhibits the highest compressive strength and deformation resistance,while PuZnO3 shows the best wear re-sistance.Except for PuZnO3,the remaining seven structures show good ductility.Pu-CrO3 and PuVO3 show good isotropy,whereas the others show varying degrees of anisotropy.
作者
周锐
王金涛
蒋泽鑫
方义林
王涛
ZHOU Rui;WANG Jintao;JIANG Zexin;FANG Yiin;WANG Tao(Rocket Force University of Engineering,Xi’an 710025,China)
出处
《火箭军工程大学学报》
2025年第4期76-84,共9页
Journal of Rocket Force University of Engineering
基金
陕西省自然科学基础研究计划面上项目(2023-JC-YB-026)。
关键词
类钙钛矿
钚材料
第一性原理
力学性质
力学稳定性
perovskite
plutonium
first principles
mechanical property
mechanical stability
